Search results for: LBO crystal

Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

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Authors: Yunpeng Xia, Jiajia Zha, Haoxin Huang, Hau Ping Chan, Chaoliang Tan

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Although the crystal phase of two-dimensional (2D) transition metal dichalcogenides (TMDs) has been proven to play an essential role in fabricating high-performance electronic devices in the past decade, its effect on the performance of 2D material-based flash memory devices still remains unclear. Here, we report the exploration of the effect of MoTe₂ in different phases as the charge trapping layer on the performance of 2D van der Waals (vdW) heterostructure-based flash memory devices, where the metallic 1T′-MoTe₂ or semiconducting 2H-MoTe₂ nanoflake is used as the floating gate. By conducting comprehensive measurements on the two kinds of vdW heterostructure-based devices, the memory device based on MoS2/h-BN/1T′-MoTe₂ presents much better performance, including a larger memory window, faster switching speed (100 ns) and higher extinction ratio (107), than that of the device based on MoS₂/h-BN/2H-MoTe₂ heterostructure. Moreover, the device based on MoS₂/h-BN/1T′-MoTe₂ heterostructure also shows a long cycle (>1200 cycles) and retention (>3000 s) stability. Our study clearly demonstrates that the crystal phase of 2D TMDs has a significant impact on the performance of nonvolatile flash memory devices based on 2D vdW heterostructures, which paves the way for the fabrication of future high-performance memory devices based on 2D materials.

Keywords: crystal Phase, 2D van der Waals heretostructure, flash memory device, floating gate

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Authors: Yadong Liu

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The experimental study on reduction carbonization of coke containing iron respectively with the particle size of <0.3mm, 0.3-0.6mm and 0.6-0.9mm and synthetic sea sand ore smelting reduction titanium-bearing slag as material were studied under the conditions of holding 6h at most at 1500℃. The effects of coke containing iron particle size and heat preservation time on the formation of TiC and the size of TiC crystal were studied by XRD, SEM and EDS. The results show that it is not good for the formation, concentration and growth of TiC crystal when the particle size of coke containing iron is too small or too large. The suitable particle size is 0.3~0.6mm. The heat preservation time of 2h basically ensures that all the component TiO2 in the slag are reduced and carbonized and converted to TiC. The size of TiC crystal will increase with the prolongation of heat preservation time. The thickness of the TiC layer can reach 20μm when the heat preservation time is 6h.

Keywords: coke containing iron, formation and concentration and growth of TiC, reduction and carbonization, titanium-bearing slag

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Authors: T. Wejrzanowski, M. Grybczuk, E. Tymicki, K. J. Kurzydlowski

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In the present study, numerical simulations of heat and mass transfer in Physical Vapor Transport reactor during silicon carbide single crystal growth are addressed. Silicon carbide is a wide bandgap material with unique properties making it highly applicable for high power electronics applications. Because of high manufacturing costs improvements of SiC production process are required. In this study, numerical simulations were used as a tool of process optimization. Computer modeling allows for cost and time effective analysis of processes occurring during SiC single crystal growth and provides essential information needed for improvement of the process. Quantitative relationship between process conditions, such as temperature or pressure, and crystal growth rate and shape of crystallization front have been studied and verified using experimental data. Basing on modeling results, several process improvements were proposed and implemented.

Keywords: Finite Volume Method, semiconductors, Physica Vapor Transport, silicon carbide

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Authors: Zohreh Derikvand, Hadis Cheraghi, Azadeh Azadbakht, Vaclav Eigner, Michal Dusek

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Two new one and two dimensional metal organic coordination polymers of Cu(II), [Cu(3-nph)2(H2O)2pz]n (1) and Ag(I), {[Ag(3-nph)pz].H2O}n (2) with pyrazine (pz) and 3- nitrophthalic acid (3-nph) have been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. We used these compounds to preparation modified electrode with Au/Pt nanosparticles in order to investigation electrochemistry and electrocatalysis activities. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). The Ag(I) coordination polymer shows a 2D layer structure constructed from dinuclear silver (I) building blocks in which two crystallographically Ag+ ions are connected to each other by a covalent bond. The pyrazine ligands adopt μ2 bridging modes, linking the metal centers into a one and two -dimensional coordination framework in 1 and 2. The two AgI cations are surrounded by pyrazine and 3-nitrophthalate mono anions and indicate distorted tetrahedral geometry. In the crystal structures of Ag(I) complex there are non-classical hydrogen bonding arrangements, C–O•••π and π–π stacking interactions. In Cu(II) coordination polymer, the coordination geometry around Cu(II) atom is a distorted octahedron. Interestingly, the structural analysis illustrates that the strong and weak hydrogen bond accompanied with C–H•••π and C–O•••π stacking interactions assemble the crystal structure of 1 and 2 into fascinating 3D supramolecular architecture.

Keywords: 3-nithrophethalic acid, crystal structure, coordination polymer, electrocatalysis

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Authors: Dattatray Gadkari, Dilip Maske, Manisha Joshi, Rashmi Choudhari, Brij Mohan Arora

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The vertical directional solidification (VDS) technique has been applied to the growth of bulk InSb crystals. The concept of practical stability is applied to the case of detached bulk crystal growth on earth in a simplified design. By optimization of the set up and growth parameters, 32 ingots of 65-75 mm in length and 10-22 mm in diameter have been grown. The results indicate that the wetting angle of the melt on the ampoule wall and the pressure difference across the interface are the crucial factors effecting the meniscus shape and stability. Taking into account both heat transfer and capillarity, it is demonstrated that the process is stable in case of convex menisci (seen from melt), provided that pressure fluctuations remain in a stable range. During the crystal growth process, it is necessary to keep a relationship between the rate of the difference pressure controls and the solidification to maintain the width of gas gap. It is concluded that practical stability gives valuable knowledge of the dynamics and could be usefully applied to other crystal growth processes, especially those involving capillary shaping. Optoelectronic properties were investigated in relation to the type of solidification attached and detached ingots growth. These samples, room temperature physical properties such as Hall mobility, FTIR, Raman spectroscopy and microhardness achieved for antimonide samples grown by VDS technique have shown the highest values gained till at this time. These results reveal that these crystals can be used to produce InSb with high mobility for device applications.

Keywords: alloys, electronic materials, semiconductors, crystal growth, solidification, etching, optical microscopy, crystal structure, defects, Hall effect

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Authors: Sanjay M. Tailor, Urmila H. Patel

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Phthalyl Sulfacetamide belongs to well-known member of antimicrobial sulfonamide family. It is a potent antitumor drug. Structural characteristics of 4-amino-N-(2quinoxalinyl) benzene-sulfonamides (Phthalyl Sulfacetamide), C14H12N4O2S has been studied by method of X-ray crystallography. The compound crystallizes in monoclinic space group P21/n with unit cell parameters a= 7.9841 Ǻ, b= 12.8208 Ǻ, c= 16.6607 Ǻ, α= 90˚, β= 93.23˚, γ= 90˚and Z=4. The X-ray based three-dimensional structure analysis has been carried out by direct methods and refined to an R-value of 0.0419. The crystal structure is stabilized by intermolecular N-H…N, N-H…O and π-π interactions. The Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study the nature of interactions and their quantitative contributions towards the crystal packing. An analysis of Hirshfeld surfaces and fingerprint plots facilitates a comparison of intermolecular interactions, which are the key elements in building different supramolecular architectures. Docking is used for virtual screening for the prediction of the strongest binders based on various scoring functions. Docking studies are carried out on Phthalyl Sulfacetamide for better activity, which is important for the development of a new class of inhibitors.

Keywords: phthalyl sulfacetamide, crystal structure, hirshfeld surface analysis, docking

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Authors: Soufiane Zerraf, Malika Tridane, Said Belaaouad

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CuHPO₃.2H₂O was synthesized by the direct method. CuHPO₃.2H₂O crystallizes in the orthorhombic system, space group P2₁2₁2₁, a = 6.7036 (2) Å, b = 7.3671 (4) Å, c = 8.9749 (4) Å, Z = 4, V = 443.24 (4) ų. The crystal structure was refined to R₁= 0.0154, R₂= 0.0380 for 19018 reflections satisfying criterion I ≥ 2σ (I). The structural resolution shows the existence of chains of ions HPO₃- linked together by hydrogen bonds. The crystalline structure is formed by chains consisting of Cu[O₃(H₂O)₃] deformed octahedral, which are connected to the vertices. The chains extend parallel to b and are mutually linked by PO₃ groups. The structure is closely related to that of CuSeO₃.2H₂O and CuTeO₃.2H₂O. The experimental studies of the infrared and Raman spectra were used to confirm the presence of the phosphate ion and were compared in the (0-4000) cm-1 region with the theoretical results calculated by the density functional theory (DFT) method to provide reliable assignments of all observed bands in the experimental spectra.

Keywords: crystal structure, X-ray diffraction, vibration study, thermal behavior, density functional theory

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Authors: Rasha A.Ibrahim El-Ghazawy, Ashraf M. El-Saeed, Heusin El-Shafey, M. Abdel-Raheim, Maher A. El-Sockary

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Two thermotropic liquid crystalline curing agents based on abietic acid with different mesogens (LCC1 and LCC2) were synthesized for producing thermally stable liquid crystal networks suitable for high performance epoxy coatings. Differential scanning calorimetry (DSC) and polarized optical microscope (POM) was used to identify the liquid crystal phase transformation temperatures and texture, respectively. POM micro graphs for both LCCs revealing cholesteric texture. A multifunctional epoxy resin with two abietic acid moieties was also synthesized. Dynamic mechanical (DMA) and thermogravimetric (TGA) analyses show that the fully bio-based cured epoxies by either LCCs possess high glass transition temperature (Tg), high modulus (G`) and improved thermal stability. The chemical structure of the synthesized LCCs and epoxy resin was investigated through FTIR and 1HNMR spectroscopic techniques.

Keywords: abietic acid, dynamic mechanical analysis, epoxy resin, liquid crystal, thermo gravimetric analysis

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Authors: Zian Cheak Tiu, Harith Ahmad, Sulaiman Wadi Harun

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A simple multi-wavelength passively Q-switched Erbium-doped fiber laser (EDFL) is demonstrated using low cost multi-walled carbon nanotubes (MWCNTs) based saturable absorber (SA), which is prepared using polyvinyl alcohol (PVA) as a host polymer. The multi-wavelength operation is achieved based on nonlinear polarization rotation (NPR) effect by incorporating 50 m long photonic crystal fiber (PCF) in the ring cavity. The EDFL produces a stable multi-wavelength comb spectrum for more than 14 lines with a fixed spacing of 0.48 nm. The laser also demonstrates a stable pulse train with the repetition rate increases from 14.9 kHz to 25.4 kHz as the pump power increases from the threshold power of 69.0 mW to the maximum pump power of 133.8 mW. The minimum pulse width of 4.4 µs was obtained at the maximum pump power of 133.8 mW while the highest energy of 0.74 nJ was obtained at pump power of 69.0 mW.

Keywords: multi-wavelength Q-switched, multi-walled carbon nanotube, photonic crystal fiber

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Authors: M. Khazini, M.Damou, Z. Souar

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In this paper, octagon antenna ultra wideband (UWB) low band wearable antenna designs have been proposed for in-body to on-body communication channel of wireless. Single element antenna, dual elements, are designed and compared in free space and in body proximity. Conformal design has been focused. Liquid crystal polymer (LCP) is a material that has gained attention as a potential high-performance microwave substrate and packaging material. This investigation uses several methods to determine the electrical properties of LCP for millimeter-wave frequencies.

Keywords: ultra wideband, wearable antenna, slot antenna, liquid crystal polymer (LCP), CST studio

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Authors: C. K. Ngaw

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Crystal facet engineering, which involves tuning and controlling a crystal surface and morphology, is a commonly employed strategy to optimize the performance of crystalline nanocrystals. The principle behind this strategy is that surface atomic rearrangement and coordination, which inherently determines their catalytic activity, can be easily tuned by morphological control. Because of this, the catalytic properties of a nanocrystal are closely related to the surface of an exposed facet, and it has provided great motivation for researchers to synthesize photocatalysts with high catalytic activity by maximizing reactive facets exposed through morphological control. In this contribution, octahedral NaInS₂ crystals have been successfully developed via solvothermal method. The formation of the octahedral NaInS₂ crystals was investigated using field emission scanning electron microscope (FESEM) and X-Ray diffraction (XRD), and results have shown that the concentration of sulphur precursor plays an important role in the growth process, leading to the formation of other NaInS₂ crystal structures in the form of hexagonal nanosheets and microspheres. Structural modeling analysis suggests that the octahedral NaInS₂ crystals were enclosed with {012} and {001} facets, while the nanosheets and microspheres are bounded with {001} facets only and without any specific facets, respectively. Visible-light photocatalytic H₂ evolution results revealed that the octahedral NaInS₂ crystals (~67 μmol/g/hr) exhibit ~6.1 and ~2.3 times enhancement as compared to the conventional NaInS₂ microspheres (~11 μmol/g/hr) and nanosheets (~29 μmol/g/hr), respectively. The H₂ enhancement of the NaInS₂ octahedral crystal is attributed to the presence of {012} facets on the surface. Detailed analysis of the octahedron model revealed obvious differences in the atomic arrangement between the {001} and {012} facets and this can affect the interaction between the water molecules and the surface facets before reducing into H₂ gas. These results highlight the importance of tailoring crystal morphology with highly reactive facets in improving photocatalytic properties.

Keywords: H₂ evolution, photocatalysis, octahedral, reactive facets

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Authors: María Magdalena Méndez-González, Miguel García Rocha, Carlos Manuel Yermo De la Cruz

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Calcium phosphate (Ca5(PO4)3(X)) is widely used in orthopedic applications and is widely used as powder and granules. However, their presence in bone is in the form of nanometric needles 60 nm in length with a non-stoichiometric phase of apatite contains CO3-2, Na+, OH-, F-, and other ions in a matrix of collagen fibers. The crystal size, morphology control and interaction with cells are essential for the development of nanotechnology. The structural results of calcium phosphate, synthesized by chemical precipitation with crystal size of 22.85 nm are presented in this paper. The calcium phosphate powders were analyzed by X-ray diffraction, energy dispersive spectroscopy (EDS), infrared spectroscopy and FT-IR transmission electron microscopy. Network parameters, atomic positions, the indexing of the planes and the calculation of FWHM (full width at half maximum) were obtained. The crystal size was also calculated using the Scherer equation d (hkl) = cλ/βcosѲ. Where c is a constant related to the shape of the crystal, the wavelength of the radiation used for a copper anode is 1.54060Å, Ѳ is the Bragg diffraction angle, and β is the width average peak height of greater intensity. Diffraction pattern corresponding to the calcium phosphate called hydroxyapatite phase of a hexagonal crystal system was obtained. It belongs to the space group P63m with lattice parameters a = 9.4394 Å and c = 6.8861 Å. The most intense peak is obtained 2Ѳ = 31.55 (FWHM = 0.4798), with a preferred orientation in 121. The intensity difference between the experimental data and the calculated values is attributable to the temperature at which the sintering was performed. The intensity of the highest peak is at angle 2Ѳ = 32.11. The structure of calcium phosphate obtained was a hexagonal configuration. The intensity changes in the peaks of the diffraction pattern, in the lattice parameters at the corners, indicating the possible presence of a dopant. That each calcium atom is surrounded by a tetrahedron of oxygen and hydrogen was observed by infrared spectra. The unit cell pattern corresponds to hydroxyapatite and transmission electron microscopic crystal morphology corresponding to the hexagonal phase with a preferential growth along the c-plane was obtained.

Keywords: structure, nanoparticles, calcium phosphate, metallurgical and materials engineering

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Authors: A. Fakhri Makram, Marwa S. Alwazni, Al-Douri Yarub, Evan T. Salim, Hashim Uda, Chin C. Woei

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Lithium niobate (LiNbO₃) nanostructures are prepared on quartz substrate by the sol-gel method. They have been deposited with different molarity concentration and annealed at 500°C. These samples are characterized and analyzed by X-ray diffraction (XRD), Scanning Electron Microscope (SEM) and Atomic Force Microscopy (AFM). The measured results showed an importance increasing in molarity concentrations that indicate the structure starts to become crystal, regular, homogeneous, well crystal distributed, which made it more suitable for optical waveguide application.

Keywords: lithium niobate, morphological properties, thin film, pechini method, XRD

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Authors: Jatupon Em-Udom, Nirand Pisutha-Arnond

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The phase-field-crystal, PFC, approach is a density-functional-type material model with an atomic resolution on a diffusive timescale. Spatially, the model incorporates periodic nature of crystal lattices and can naturally exhibit elasticity, plasticity and crystal defects such as grain boundaries and dislocations. Temporally, the model operates on a diffusive timescale which bypasses the need to resolve prohibitively small atomic-vibration time steps. The PFC model has been used to study many material phenomena such as grain growth, elastic and plastic deformations and solid-solid phase transformations. In this study, the pressure-controlled dynamic equation for the PFC model was developed to simulate a single-component system under externally applied pressure; these coupled equations are important for studies of deformable systems such as those under constant pressure. The formulation is based on the non-equilibrium thermodynamics and the thermodynamics of crystalline solids. To obtain the equations, the entropy variation around the equilibrium point was derived. Then the resulting driving forces and flux around the equilibrium were obtained and rewritten as conventional thermodynamic quantities. These dynamics equations are different from the recently-proposed equations; the equations in this study should provide more rigorous descriptions of the system dynamics under externally applied pressure.

Keywords: driving forces and flux, evolution equation, non equilibrium thermodynamics, Onsager’s reciprocal relation, phase field crystal model, thermodynamics of single-component solid

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Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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Authors: M. Y. Ismail, M. Inam

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This paper presents the design and analysis of Liquid Crystal (LC) based tunable reflect array antenna with different design configurations within X-band frequency range. The effect of LC volume used for unit cell element on frequency tunability and reflection loss performance has been investigated. Moreover different slot embedded patch element configurations have been proposed for LC based tunable reflect array antenna design with enhanced performance. The detailed fabrication and measurement procedure for different LC based unit cells has been presented. The waveguide scattering parameter measured results demonstrated that by using the circular slot embedded patch elements, the frequency tunability and dynamic phase range can be increased from 180 MHz to 200 MHz and 120° to 124° respectively. Furthermore the circular slot embedded patch element can be designed at 10 GHz resonant frequency with a patch volume of 2.71 mm3 as compared to 3.47 mm3 required for rectangular patch without slot.

Keywords: liquid crystal, tunable reflect array, frequency tunability, dynamic phase range

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Authors: Mohd Maniruzzaman, Md. Monjurul Alam, Md. Hafezur Rahaman, Anika Amir Mohona

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The consumption of water by various industries is increasing day by day, and the wastewaters from them are increasing as well. These wastewaters consist of various kinds of color, dissolved solids, toxic heavy metals, residual chlorine, and other non-degradable organic materials. If these wastewaters are exposed directly to the environment, it will be hazardous for the environment and personal health. So, it is very necessary to treat these wastewaters before exposing into the environment. In this research, we have demonstrated the successful processing and utilization of fully bio-based cellulose micro crystal (CMC) composite for the removal of heavy metals, dyes, and salinity from industrial wastewaters. Banana rachis micro-cellulose were prepared by acid hydrolysis (H₂SO₄) of banana (Musa acuminata L.) rachis fiber, and Bijoypur raw clay were treated by organic solvent tri-ethyl amine. Composites were prepared with varying different composition of banana rachis nano-cellulose and modified Bijoypur (north-east part in Bangladesh) clay. After the successful characterization of cellulose micro crystal (CMC) and modified clay, our targeted filter was fabricated with different composition of cellulose micro crystal and clay in the locally fabricated packing column with 7.5 cm as thickness of composites fraction. Waste-water was collected from local small textile industries containing basic yellow 2 as dye, lead (II) nitrate [Pb(NO₃)₂] and chromium (III) nitrate [Cr(NO₃)₃] as heavy metals and saline water was collected from Khulna to test the efficiency of banana rachis cellulose micro crystal-clay composite for removing the above impurities. The filtering efficiency of wastewater purification was characterized by Fourier transforms infrared spectroscopy (FTIR), X-ray diffraction (X-RD), thermo gravimetric analysis (TGA), atomic absorption spectrometry (AAS), scanning electron microscopy (SEM) analyses. Finally, our all characterizations data are shown with very high expected results for in industrial application of our fabricated filter.

Keywords: banana rachis, bio-based filter, cellulose micro crystal-clay composite, wastewaters, synthetic dyes, heavy metal, water salinity

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Authors: Rajeev Kumar, Angad Singh Kushwaha, Amritanshu Pandey, S. K. Srivastava

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Photonic crystals (PCs) have attracted much attention due to its electromagnetic properties and potential applications. In PCs, there is certain range of wavelength where electromagnetic waves are not allowed to pass are called photonic band gap (PBG). A localized defect mode will appear within PBG, due to change in the interference behavior of light, when we create a defect in the periodic structure. We can also create different types of defect structures by inserting or removing a layer from the periodic layered structure in two and three-dimensional PCs. We can design microcavity, waveguide, and perfect mirror by creating a point defect, line defect, and palanar defect in two and three- dimensional PC structure. One-dimensional and two-dimensional PCs with defects were reported theoretically and experimentally by Smith et al.. in conventional photonic band gap structure. In the present paper, we have presented the defect mode tunability in tilted non-graded photonic crystal (NGPC) and linearly graded photonic crystal (LGPC) using lead sulphide (PbS) and titanium dioxide (TiO2) in the infrared region. A birefringent defect layer is created in NGPC and LGPC using potassium titany phosphate (KTP). With the help of transfer matrix method, the transmission properties of proposed structure is investigated for transverse electric (TE) and transverse magnetic (TM) polarization. NGPC and LGPC without defect layer is also investigated. We have found that a photonic band gap (PBG) arises in the infrared region. An additional defect layer of KTP is created in NGPC and LGPC structure. We have seen that an additional transmission mode appers in PBG region. It is due to the addition of defect layer. We have also seen the effect, linear gradation in thickness, angle of incidence, tilt angle, and thickness of defect layer, on PBG and additional transmission mode. We have observed that the additional transmission mode and PBG can be tuned by changing the above parameters. The proposed structure may be used as channeled filter, optical switches, monochromator, and broadband optical reflector.

Keywords: defect modes, graded photonic crystal, photonic crystal, tilt angle

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Authors: Priyanka Kumari Gupta, Punya Prasanna Paltani, Shrivishal Tripathi

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This paper proposes a nonlinear photonic crystal ring resonator-based all-optical 2 × 2 switch. The nonlinear Kerr effect is used to evaluate the essential 2 x 2 components of the photonic crystal-based optical switch, including the bar and cross states. The photonic crystal comprises a two-dimensional square lattice of dielectric rods in an air background. In the background air, two different dielectric materials are used for this comparison study separately. Initially with chalcogenide glass rods, then with GaAs rods. For both materials, the operating wavelength, bandgap diagram, operating power intensities, and performance parameters, such as the extinction ratio, insertion loss, and cross-talk of an optical switch, have also been estimated using the plane wave expansion and the finite-difference time-domain method. The chalcogenide glass material (Ag20As32Se48) has a high refractive index of 3.1 which is highly suitable for switching operations. This dielectric material is immersed in an air background with a nonlinear Kerr coefficient of 9.1 x 10-17 m2/W. The resonance wavelength is at 1552 nm, with the operating power intensities at the cross-state and bar state around 60 W/μm2 and 690 W/μm2. The extinction ratio, insertion loss, and cross-talk value for the chalcogenide glass at the cross-state are 17.19 dB, 0.051 dB, and -17.14 dB, and the bar state, the values are 11.32 dB, 0.025 dB, and -11.35 dB respectively. The gallium arsenide (GaAs) dielectric material has a high refractive index of 3.4, a direct bandgap semiconductor material highly preferred nowadays for switching operations. This dielectric material is immersed in an air background with a nonlinear Kerr coefficient of 3.1 x 10-16 m2/W. The resonance wavelength is at 1558 nm, with the operating power intensities at the cross-state and bar state around 110 W/μm2 and 200 W/μm2. The extinction ratio, insertion loss, and cross-talk value for the chalcogenide glass at the cross-state are found to be 3.36.19 dB, 2.436 dB, and -5.8 dB, and for the bar state, the values are 15.60 dB, 0.985 dB, and -16.59 dB respectively. This paper proposes an all-optical 2 × 2 switch based on a nonlinear photonic crystal using a ring resonator. The two-dimensional photonic crystal comprises a square lattice of dielectric rods in an air background. The resonance wavelength is in the range of photonic bandgap. Later, another widely used material, GaAs, is also considered, and its performance is compared with the chalcogenide glass. Our presented structure can be potentially applicable in optical integration circuits and information processing.

Keywords: photonic crystal, FDTD, ring resonator, optical switch

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Authors: Bekir Turedi

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Exploiting the potential of perovskite single-crystal solar cells in optoelectronic applications necessitates overcoming a significant challenge: the low charge collection efficiency at increased thickness, which has restricted their deployment in radiation detectors and nuclear batteries. Our research details a promising approach to this problem, wherein we have successfully fabricated single-crystal MAPbI3 solar cells employing a space-limited inverse temperature crystallization (ITC) methodology. Remarkably, these cells, up to 400-fold thicker than current-generation perovskite polycrystalline films, maintain a high charge collection efficiency even without external bias. The crux of this achievement lies in the long electron diffusion length within these cells, estimated to be around 0.45 mm. This extended diffusion length ensures the conservation of high charge collection and power conversion efficiencies, even as the thickness of the cells increases. Fabricated cells at 110, 214, and 290 µm thickness manifested power conversion efficiencies (PCEs) of 20.0, 18.4, and 14.7% respectively. The single crystals demonstrated nearly optimal charge collection, even when their thickness exceeded 200 µm. Devices of thickness 108, 214, and 290 µm maintained 98.6, 94.3, and 80.4% of charge collection efficiency relative to their maximum theoretical short-circuit current value, respectively. Additionally, we have proposed an innovative, self-consistent technique for ascertaining the electron-diffusion length in perovskite single crystals under operational conditions. The computed electron-diffusion length approximated 446 µm, significantly surpassing previously reported values for this material. In conclusion, our findings underscore the feasibility of fabricating halide perovskite single-crystal solar cells of hundreds of micrometers in thickness while preserving high charge extraction efficiency and PCE. This advancement paves the way for developing perovskite-based optoelectronics necessitating thicker active layers, such as X-ray detectors and nuclear batteries.

Keywords: perovskite, solar cell, single crystal, diffusion length

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Authors: Salima Bouadjela, Fatima Zohra Abdoune, Lahcene Mechernene

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PDLCs are currently considered as promising materials for specific applications such as creation of window blinds controlled by electric field, fog simulators, UV protective glasses, high data storage device etc. We know that the electrical field inside the liquid crystal is low compare with the external electric field [1,2]. An addition of high magnetic and electrical, properties containing compounds to the polymer dispersed liquid crystal (PDLC) will enhance the electrical, optical, and magnetic properties of the PDLC [3,4]. Low Concentration of inorganic nanoparticles TiO2 added to nematic liquid crystals (E7) and also combined with monomers (TPGDA) and cured monomer/LC mixture to elaborate polymer-LC-NP dispersion. The presence of liquid crystal and nanoparticles in TPGDA matrix were conformed and the modified properties of PDLC due to doped nanoparticle were studied and explained by the results of FTIR, POM, UV. Incorporation of nanoparticles modifies the structure of PDLC and thus it makes increase the amount of droplets and decrease in droplet size. we found that the presence of TiO2 nanoparticles leads to a shift the nematic-isotropic transition temperature TNI.

Keywords: nanocomposites, PDLC, phases diagram, TiO2

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Authors: Bekim Berisha, Sebastian Hirsiger, Pavel Hora

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Advanced material models involving several sets of model parameters require a big experimental effort. As models are getting more and more complex like e.g. the so called “Homogeneous Anisotropic Hardening - HAH” model for description of the yielding behavior in the 2D/3D stress space, the number and complexity of the required experiments are also increasing continuously. In the context of sheet metal forming, these requirements are even more pronounced, because of the anisotropic behavior or sheet materials. In addition, some of the experiments are very difficult to perform e.g. the plane stress biaxial compression test. Accordingly, tensile tests in at least three directions, biaxial tests and tension-compression or shear-reverse shear experiments are performed to determine the parameters of the macroscopic models. Therefore, determination of the macroscopic model parameters based on virtual experiments is a very promising strategy to overcome these difficulties. For this purpose, in the framework of multiscale material modeling, a dislocation density based crystal plasticity model in combination with a FFT-based spectral solver is applied to perform virtual experiments. Modeling of the plastic behavior of metals based on crystal plasticity theory is a well-established methodology. However, in general, the computation time is very high and therefore, the computations are restricted to simplified microstructures as well as simple polycrystal models. In this study, a dislocation density based crystal plasticity model – including an implementation of the backstress – is used in a spectral solver framework to generate virtual experiments for three deep drawing materials, DC05-steel, AA6111-T4 and AA4045 aluminum alloys. For this purpose, uniaxial as well as multiaxial loading cases, including various pre-strain histories, has been computed and validated with real experiments. These investigations showed that crystal plasticity modeling in the framework of Representative Volume Elements (RVEs) can be used to replace most of the expensive real experiments. Further, model parameters of advanced macroscopic models like the HAH model can be determined from virtual experiments, even for multiaxial deformation histories. It was also found that crystal plasticity modeling can be used to model anisotropic hardening more accurately by considering the backstress, similar to well-established macroscopic kinematic hardening models. It can be concluded that an efficient coupling of crystal plasticity models and the spectral solver leads to a significant reduction of the amount of real experiments needed to calibrate macroscopic models. This advantage leads also to a significant reduction of computational effort needed for the optimization of metal forming process. Further, due to the time efficient spectral solver used in the computation of the RVE models, detailed modeling of the microstructure are possible.

Keywords: anisotropic hardening, crystal plasticity, micro structure, spectral solver

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Authors: Motonori Tamura

Abstract:

Ceramics coatings consisting of fine crystal grains, with diameters of about 100 nm or less, provided superior hydrogen-permeation barriers. Applying TiN, TiC or Al₂O₃ coatings on a stainless steel substrate reduced the hydrogen permeation by a factor of about 100 to 5,000 compared with uncoated substrates. Effect of the microstructure of coatings on hydrogen-permeation behavior is studied. The test specimens coated with coatings, with columnar crystals grown vertically on the substrate, tended to exhibit higher hydrogen permeability. The grain boundaries of the coatings became trap sites for hydrogen, and microcrystalline structures with many grain boundaries are expected to provide effective hydrogen-barrier performance.

Keywords: hydrogen permeation, tin coating, microstructure, crystal grain, stainless steel

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Authors: V. Marzal, J. C. Torres, B. Garcia-Camara, Manuel Cano-Garcia, Xabier Quintana, I. Perez Garcilopez, J. M. Sanchez-Pena

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At the present time, the use of nanostructures in complex media, like liquid crystals, is widely extended to manipulate their properties, either electrical or optical. In addition, these media can also be used to control the optical properties of the nanoparticles, for instance when they are resonant. In this work, the change on electrical properties of a liquid crystal cell by adding TiO₂ nanoparticles on one of the alignment layers has been analyzed. These nanoparticles, with a diameter of 100 nm and spherical shape, were deposited in one of the substrates (ITO + polyimide) by spin-coating in order to produce a homogeneous layer. These substrates were checked using an optical microscope (objective x100) to avoid potential agglomerates. The liquid crystal cell is then fabricated, using one of these substrates and another without nanoparticles, and filled with E7. The study of the electrical response was done through impedance measurements in a long range of frequencies (3 Hz- 6 MHz) and at ambient temperature. Different nanoparticle concentrations were considered, as well as pure E7 and an empty cell for comparison purposes. Results about the effective dielectric permittivity and conductivity are presented along with models of equivalent electric circuits and its physical interpretation. As a summary, it has been observed the clear influence of the presence of the nanoparticles, strongly modifying the electric response of the device. In particular, a variation of both the effective permittivity and the conductivity of the device have been observed. This result requires a deep analysis of the effect of these nanoparticles on the trapping of free ions in the device, allowing a controlled manipulation and frequency tuning of the electrical response of these devices.

Keywords: alignment layer, electrical behavior, liquid crystal, TiO₂ nanoparticles

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Authors: Anitha Kandasamy, Thirumurugan Ramaiah

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Interestingly, organic materials exhibit large optical nonlinearity with quick responses and having the flexibility of molecular tailoring using computational modelling and favourable synthetic methodologies. Pyridine based organic compounds and carboxylic acid contained aromatic compounds play a crucial role in crystal engineering of NCS complexes that displays admirable optical nonlinearity with fast response and favourable physicochemical properties such as low dielectric constant, wide optical transparency and large laser damage threshold value requires for optoelectronics device applications. Based on these facts, it was projected to form an acentric molecule of π-conjugated system interaction with appropriately replaced electron donor and acceptor groups for achieving higher SHG activity in which quinoline-2-carboyxlic acid is chosen as an electron acceptor and capable of acting as an acid as well as a base molecule, while 2-amino-4-methylpyridine is used as an electron donor and previously employed in numerous proton transfer complexes for synthesis of NLO materials for optoelectronic applications. 2-amino-4-mehtylpyridinium quinoline-2-carboxylate molecular complex (2AQ) is having π-donor-acceptor groups in which 2-amino-4-methylpyridine donates one of its electron to quinoline -2-carboxylic acid thereby forming a protonated 2-amino-4-methyl pyridinium moiety and mono ionized quinoline-2-carboxylate moiety which are connected via N-H…O intermolecular interactions with non-centrosymmetric crystal packing arrangement at microscopic scale is accountable to the enhancement of macroscopic second order NLO activity. The 2AQ crystal was successfully grown by a slow evaporation solution growth technique and its structure was determined in orthorhombic crystal system with acentric, P212121, space group. Hirshfeld surface analysis reveals that O…H intermolecular interactions primarily contributed with 31.0 % to the structural stabilization of 2AQ. The molecular structure of title compound has been confirmed by 1H and 13C NMR spectral studies. The vibrational modes of functional groups present in 2AQ have been assigned by using FTIR and FT-Raman spectroscopy. The grown 2AQ crystal exhibits high optical transparency with lower cut-off wavelength (275 nm) within the region of 275-1500 nm. The laser study confirmed that 2AQ exhibits high SHG efficiency of 12.6 times greater than that of KDP. TGA-DTA analysis revealed that 2AQ crystal had a thermal stability of 223 °C. The low dielectric constant and low dielectric loss at higher frequencies confirmed good crystalline nature with fewer defects of grown 2AQ crystal. The grown crystal exhibits soft material and positive photoconduction behaviour. Mulliken atomic distribution and FMOs analysis suggested that the strong intermolecular hydrogen bonding which lead to the enhancement of NLO activity. These properties suggest that 2AQ crystal is a suitable material for optoelectronic and laser frequency conversion applications.

Keywords: crystal growth, NLO activity, proton transfer complex, quantum chemical investigation

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Authors: Indu Verma, Santanu Kumar Pal

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Interactions between DNA and adsorbed Poly (L-lysine) (PLL) on liquid crystal (LC) droplets were investigated using polarizing optical microcopy (POM) and epi-fluorescence microscopy. Earlier, we demonstrated that adsorption of PLL to the LC/aqueous interface resulted in homeotropic orientation of the LC and thus exhibited a radial configuration of the LC confined within the droplets. Subsequent adsorption of DNA (single stranded DNA/double stranded DNA) at PLL coated LC droplets was found to trigger a LC reorientation within the droplets leading to pre-radial/bipolar configuration of those droplets. To our surprise, subsequent exposure of complementary ssDNA (c-ssDNA) to ssDNA/ adsorbed PLL modified LC droplets did not cause the LC reorientation. This is likely due to the formation of polyplexes (DNA-PLL complex) as confirmed by fluorescence microscopy and atomic force microscopy. In addition, dsDNA adsorbed PLL droplets have been found to be effectively used to displace (controlled release) propidium iodide (a model drug) encapsulated within dsDNA over time. These observations suggest the potential for a label free droplet based LC detection system that can respond to DNA and may provide a simple method to develop DNA-based drug nano-carriers.

Keywords: DNA biosensor, drug delivery, interfaces, liquid crystal droplets

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Authors: Juntao Li

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The metasurfaces for beam deflecting with gradient silicon posts in the square lattices were fabricated on the thin film crystal silicon with quartz substrate. By using the crystals silicon with high refractive index and high transmission to control the phase over 2π coverage, we demonstrated the polarization independent beam deflecting at wavelength of 532nm with 45% transmission in experiment and 70% in simulation into the desired angle. This simulation efficiency is almost close to the TiO2 metasurfaces but has higher refractive index and lower aspect ratio to reduce fabrication complexity. The result can extend the application of silicon metalsurfaces from 700 nm to 500 nm hence open a new way to use metasurfaces efficiently in visible light regime.

Keywords: metasurfaces, crystal silicon, light deflection, visible light

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Authors: F. Yılmaz, Y. Saylan, A. Derazshamshir, S. Atay, A. Denizli

Abstract:

Quartz crystal microbalance (QCM), high-resolution mass-sensing technique, measures changes in mass on oscillating quartz crystal surface by measuring changes in oscillation frequency of crystal in real time. Protein adsorption techniques via hydrophobic interaction between protein and solid support, called hydrophobic interaction chromatography (HIC), can be favorable in many cases. Some nanoparticles can be effectively applied for HIC. HIC takes advantage of the hydrophobicity of proteins by promoting its separation on the basis of hydrophobic interactions between immobilized hydrophobic ligands and nonpolar regions on the surface of the proteins. Lysozyme is found in a variety of vertebrate cells and secretions, such as spleen, milk, tears, and egg white. Its common applications are as a cell-disrupting agent for extraction of bacterial intracellular products, as an antibacterial agent in ophthalmologic preparations, as a food additive in milk products and as a drug for treatment of ulcers and infections. Lysozyme has also been used in cancer chemotherapy. The aim of this study is the synthesis of hydrophobic nanoparticles for Lysozyme detection. For this purpose, methacryoyl-L-phenylalanine was chosen as a hydrophobic matrix. The hydrophobic nanoparticles were synthesized by micro-emulsion polymerization method. Then, hydrophobic QCM nanosensor was characterized by Attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM) and zeta size analysis. Hydrophobic QCM nanosensor was tested for real-time detection of Lysozyme from aqueous solution. The kinetic and affinity studies were determined by using Lysozyme solutions with different concentrations. The responses related to a mass (Δm) and frequency (Δf) shifts were used to evaluate adsorption properties.

Keywords: nanosensor, HIC, lysozyme, QCM

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Authors: M. Y. Ismail, M. Inam

Abstract:

This paper presents the design and analysis of Liquid Crystal (LC) based tunable reflectarray antenna with slot embedded patch element configurations within X-band frequency range. The slots are shown to modify the surface current distribution on the patch element of reflectarray which causes the resonant patch element to provide different resonant frequencies depending on the slot dimensions. The simulated results are supported and verified by waveguide scattering parameter measurements of different reflectarray unit cells. Different rectangular slots on patch element have been fabricated and a change in resonant frequency from 10.46GHz to 8.78GHz has been demonstrated as the width of the rectangular slot is varied from 0.2W to 0.6W. The rectangular slot in the center of the patch element has also been utilized for the frequency tunable reflectarray antenna design based on K-15 Nematic LC. For the active reflectarray antenna design, a frequency tunability of 1.2% from 10GHz to 9.88GHz has been demonstrated with a dynamic phase range of 103° provided by the measured scattering parameter results. Time consumed by liquid crystals for reconfiguration, which is one of the drawback of LC based design, has also been disused in this paper.

Keywords: liquid crystal, tunable reflectarray, frequency tunability, dynamic phase range

Procedia PDF Downloads 331