Search results for: transition metal chalcogenide

Authors: Farid M. Abdel-Rahim

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In this study, Se90Te7Cu3 chalcogenide glass was prepared using the melt quenching technique. The amorphous nature of the as prepared samples was confirmed by scanning electron microscope (SEM). Result of differential scanning calorimetric (DSC) under nonisothermal condition on composition bulk materials are reported and discussed. It shows that these glasses exhibit a single-stage glass transition and a single-stage crystallization on heating rates. The glass transition temperature (Tg), the onset crystallization (Tc), the crystallization temperature (Tp), were found by dependent on the composition and heating rates. Activation energy for glass transition (Et), activation energy of the amorphous –crystalline transformation (Ec), crystallization reaction rate constant (Kp), (n) and (m) are constants related to crystallization mechanism of the bulk samples have been determined by different formulations.

Keywords: chalcogenides, heat treatment, DSC, SEM, glass transition, thermal analysis

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Authors: Mahmoud Elrouby

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Metal chalcogenide materials have wide spectrum of properties, for that these materials can be used in electronics, optics, magnetics, solar energy conversion, catalysis, passivation, ion sensing, batteries, and fuel cells. This work aims to, how can obtain these materials via electrochemical methods simply for further applications. The work regards in particular the systems relevant to the sulphur sub-group elements, i.e., sulphur, selenium, and tellurium. The role of electrochemistry in synthesis, development, and characterization of the metal chalcogenide materials and related devices is vital and important. Electrochemical methods as preparation tool offer the advantages of soft chemistry to access bulk, thin, nano film and epitaxial growth of a wide range of alloys and compounds, while as a characterization tool provides exceptional assistance in specifying the physicochemical properties of materials. Moreover, quite important applications and modern devices base their operation on electrochemical principles. Thereupon, our scope in the first place was to organize existing facts on the electrochemistry of metal chalcogenides regarding their synthesis, properties, and applications.

Keywords: electrodeposition, metal chacogenides, semiconductors, applications

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Authors: Napat Hataivichian

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The effect of transition metal doping on Pt/Al2O3 catalyst used in propane dehydrogenation reaction at 500˚C was studied. The preparation methods investigated were sequential impregnation (Pt followed by the 2nd metal or the 2nd metal followed by Pt) and co-impregnation. The metal contents of these catalysts were fixed as the weight ratio of Pt per the 2nd metal of around 0.075. These catalysts were characterized by N2-physisorption, TPR, CO-chemisorption and NH3-TPD. It was found that the impregnated 2nd metal had an effect upon reducibility of Pt due to its interaction with transition metal-containing structure. This was in agreement with the CO-chemisorption result that the presence of Pt metal, which is a result from Pt species reduction, was decreased. The total acidity of bimetallic catalysts is decreased but the strong acidity is slightly increased. It was found that the stability of bimetallic catalysts prepared by co-impregnation and sequential impregnation where the 2nd metal was impregnated before Pt were better than that of monometallic catalyst (undoped Pt one) due to the forming of Pt sites located on the transition metal-oxide modified surface. Among all preparation methods, the sequential impregnation method- having Pt impregnated before the 2nd metal gave the worst stability because this catalyst lacked the modified Pt sites and some fraction of Pt sites was covered by the 2nd metal.

Keywords: alumina, dehydrogenation, platinum, transition metal

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Authors: Hadda Krarcha, S. Messaasdi

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In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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Authors: Leila Motamed-Jahromi, Mohsen Hatami, Alireza Keshavarz

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This research aims at obtaining the equations of pulse propagation in nonlinear plasmonic waveguides created with As₂S₃ chalcogenide materials. Via utilizing Helmholtz equation and first-order perturbation theory, two components of electric field are determined within frequency domain. Afterwards, the equations are formulated in time domain. The obtained equations include two coupled differential equations that considers nonlinear dispersion.

Keywords: nonlinear optics, plasmonic waveguide, chalcogenide, propagation equation

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Authors: Nikolay E. Dubinin

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Pair-interaction approximations allow to consider a different states of condensed matter from a single position. At the same time, description of an effective pair interaction in transition metal is a hard task since the d-electron contribution to the potential energy in this case is non-pairwise in principle. There are a number of models for transition-metal effective pair potentials. Here we use the Wills-Harrison (WH) approach to calculate pair potentials for Fe, Co, and Ni in crystalline, liquid, and nano states. Last is especially interesting since nano particles of pure transition metals immobilized on the dielectric matrices are widely used in different fields of advanced technologies: as carriers and transmitters of information, as an effective catalytic materials, etc. It is found that the minimum of the pair potential is deeper and oscillations are stronger in nano crystalline state in comparison with the liquid and crystalline states for all metals under consideration.

Keywords: effective pair potential, nanocrystalline state, transition metal, Wills-Harrison approach

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Authors: Shannen Lorraine, Paul Maragh, Tara Dasgupta, Kamaluddin Abdur-Rashid

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(R)-(4,4',6,6'-tetramethoxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (R-Ph-Garphos), and (S)-(4,4',6,6'-tetramethoxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (S-Ph-Garphos) are novel, nucleophilic, chiral atropisomeric ligands. The research explored the synthesis of chiral transition metal complexes containing these ligands and their applications in various asymmetric catalytic transformations. Herein, the transition metal complexes having ruthenium(II), rhodium(I) and iridium(I) metal centres will be discussed. These are air stable complexes and were characterized by CHN analysis, 1H, 13C, and 31P NMR spectroscopy, and polarimetry. Currently, there is an emphasis on 'greener' catalysts and the need for 'green' solvents in asymmetric catalysis. As such, the Ph-Garphos ligands were demethylated thereby introducing hydroxyl moieties unto the ligand scaffold. The facile tunability of the biaryl diphosphines led to the preparation of the (R)-(4,4',6,6'-tetrahydroxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (R-Ph-Garphos-OH), and (S)-(4,4',6,6'-tetrahydroxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (S-Ph-Garphos-OH) ligands. These were successfully characterized by CHN analysis, 1H, 13C, and 31P NMR spectroscopy, and polarimetry. The use of the Ph-Garphos and Ph-Garphos-OH ligands and their transition metal complexes in asymmetric hydrogenations will be reported. Additionally, the scope of the research will highlight the applicability of the Ph-Garphos-OH ligand and its transitional metal complexes as 'green' catalysts.

Keywords: catalysis, asymmetric hydrogenation, diphosphine transition metal complexes, Ph-Garphos ligands

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Authors: Sunil P. Lonkar, Vishnu V. Pillai, Saeed Alhassan

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Design and development of highly efficient, inexpensive, and long-term stable earth-abundant electrocatalysts hold tremendous promise for hydrogen evolution reaction (HER) in water electrolysis. The 2D transition metal dichalcogenides, especially molybdenum disulfide attracted a great deal of interests due to its high electrocatalytic activity. However, due to its poor electrical conductivity and limited exposed active sites, the performance of these catalysts is limited. In this context, a facile and scalable synthesis method for fabrication nanostructured electrocatalysts composed 3D graphene porous aerogels supported with MoS₂ and WS₂ is highly desired. Here we developed a highly active and stable electrocatalyst catalyst for the HER by growing it into a 3D porous architecture on conducting graphene. The resulting nanohybrids were thoroughly investigated by means of several characterization techniques to understand structure and properties. Moreover, the HER performance of these 3D catalysts is expected to greatly improve in compared to other, well-known catalysts which mainly benefits from the improved electrical conductivity of the by graphene and porous structures of the support. This technologically scalable process can afford efficient electrocatalysts for hydrogen evolution reactions (HER) and hydrodesulfurization catalysts for sulfur-rich petroleum fuels. Owing to the lower cost and higher performance, the resulting materials holds high potential for various energy and catalysis applications. In typical hydrothermal method, sonicated GO aqueous dispersion (5 mg mL⁻¹) was mixed with ammonium tetrathiomolybdate (ATTM) and tungsten molybdate was treated in a sealed Teflon autoclave at 200 ◦C for 4h. After cooling, a black solid macroporous hydrogel was recovered washed under running de-ionized water to remove any by products and metal ions. The obtained hydrogels were then freeze-dried for 24 h and was further subjected to thermal annealing driven crystallization at 600 ◦C for 2h to ensure complete thermal reduction of RGO into graphene and formation of highly crystalline MoS₂ and WoS₂ phases. The resulting 3D nanohybrids were characterized to understand the structure and properties. The SEM-EDS clearly reveals the formation of highly porous material with a uniform distribution of MoS₂ and WS₂ phases. In conclusion, a novice strategy for fabrication of 3D nanostructured MoS₂-WS₂/graphene is presented. The characterizations revealed that the in-situ formed promoters uniformly dispersed on to few layered MoS₂¬-WS₂ nanosheets that are well-supported on graphene surface. The resulting 3D hybrids hold high promise as potential electrocatalyst and hydrodesulfurization catalyst.

Keywords: electrocatalysts, graphene, transition metal chalcogenide, 3D assembly

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Authors: Kirit Siddhapara, Dimple Shah

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In this research, we have studied the doping behaviors of two transition metal ion dopants on the crystal phase, particle sizes, XRD patterns, EDAX spectra, and photoreactivity of TiO2 nanoparticles. The crystalline size of TiO2 is close to 4 nm Calculated from (1 0 1) peak by using FWHM method in Scherrer’s equation. Test metal ion concentrations ranged from 1% to 4 at.%, we report the growth of [Fe, Mn]xTiO2 nanocrystals prepared by Sol-Gel technique, followed by freeze-drying treatment at -30°C temperature for 12hrs. The obtained Gel was thermally treated at different temperature like 200°C, 400°C, 600°C, 800°C. Thermal gravimetric analysis (TGA) shows that dopant concentration affects thermal decomposition. The photoreactivities of transition metal ion-doped TiO2 nanoparticles under UV irradiation were quantified by the degradation of formaldehyde.

Keywords: growth from solution, sol-gel method, nanomaterials, oxides, magnetic materials, titanium compounds

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Authors: Mohammad Saeed Bahramy

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Transition metal dichalcogenides have experienced a resurgence of interest in the past few years owing to their rich properties, ranging from metals and superconductors to strongly spin-orbit-coupled semiconductors and charge-density-wave systems. In all these cases, the transition metal d-electrons mainly determine the ground state properties. This presentation focuses on the chalcogen-derived states. Combining density-functional theory calculations with spin- and angle-resolved photoemission, it is shown that these states generically host a coexistence of type I and type II three-dimensional bulk Dirac fermions as well as ladders of topological surface states and surface resonances. It will be discussed how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal crystal field, and as such can be expected across many compounds. Our finding opens a new route to design topological materials with advanced functionalities.

Keywords: topology, electronic structure, Dirac semimetals, transition metal dichalcogenides

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Authors: R. Dubey, M. Sarwan, S. Singh

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We have investigated the phase transition pressure and associated volume collapse in Sm1– X EuX S alloy (0≤x≤1) which shows transition from discontinuous to continuous as x is reduced. The calculated results from present approach are in good agreement with experimental data available for the end point members (x=0 and x=1). The results for the alloy counter parts are also in fair agreement with experimental data generated from the vegard’s law. An improved interaction potential model has been developed which includes coulomb, three body interaction, polarizability effect and overlap repulsive interaction operative up to second neighbor ions. It is found that the inclusion of polarizability effect has improved our results.

Keywords: elastic constants, high pressure, phase transition, rare earth compound

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Authors: Beatriz Muñiz Cano, J. Ripoll Sau, D. Pacile, P. M. Sheverdyaeva, P. Moras, J. Camarero, R. Miranda, M. Garnica, M. A. Valbuena

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Graphene, in its pristine state, is a semiconductor with a zero band gap and massless Dirac fermions carriers, which conducts electrons like a metal. Nevertheless, the absence of a bandgap makes it impossible to control the material’s electrons, something that is essential to perform on-off switching operations in transistors. Therefore, it is necessary to generate a finite gap in the energy dispersion at the Dirac point. Intense research has been developed to engineer band gaps while preserving the exceptional properties of graphene, and different strategies have been proposed, among them, quantum confinement of 1D nanoribbons or the introduction of super periodic potential in graphene. Besides, in the context of developing new 2D materials and Van der Waals heterostructures, with new exciting emerging properties, as 2D transition metal chalcogenides monolayers, it is fundamental to know any possible interaction between chalcogenide atoms and graphene-supporting substrates. In this work, we report on a combined Scanning Tunneling Microscopy (STM), Low Energy Electron Diffraction (LEED), and Angle-Resolved Photoemission Spectroscopy (ARPES) study on a new superstructure when Te is evaporated (and intercalated) onto graphene over Ir(111). This new superstructure leads to the electronic doping of the Dirac cone while the linear dispersion of massless Dirac fermions is preserved. Very interestingly, our ARPES measurements evidence a large band gap (~400 meV) at the Dirac point of graphene Dirac cones below but close to the Fermi level. We have also observed signatures of the Dirac point binding energy being tuned (upwards or downwards) as a function of Te coverage.

Keywords: angle resolved photoemission spectroscopy, ARPES, graphene, spintronics, spin-orbitronics, 2D materials, transition metal dichalcogenides, TMDCs, TMDs, LEED, STM, quantum materials

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Authors: M. Benhamida, Kh. Bouamama, P. Djemia

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We investigate by first-principles pseudo-potential calculations the composition dependence of lattice parameter, hardness and elastic properties of ternary disordered solid solutions Ti(1-x)Ta(x)N (1>=x>=0) with B1-rocksalt structure. Calculations use the coherent potential approximation with the exact muffin-tin orbitals (EMTO) and hardness formula for multicomponent covalent solid solution proposed. Bulk modulus B shows a nearly linear behaviour whereas not C44 and C’=(C11-C12)/2 that are not monotonous. Influences of vacancies on hardness of off-stoichiometric transition-metal nitrides TiN(1−x) and TaN(1−x) are also considered.

Keywords: transition metal nitride materials, elastic constants, hardness, EMTO

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Authors: S. Meziane, H. I. Faraoun, C. Esling

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Transition metal dichalcogenides have potential applications in power generation devices that convert waste heat into electric current by the so-called Seebeck and Hall effects thus providing an alternative energy technology to reduce the dependence on traditional fossil fuels. In this study, the thermoelectric properties of 1T and 2HTaX2 (X= S or Se) dichalcogenide superconductors have been computed using the semi-classical Boltzmann theory. Technologically, the task is to fabricate suitable materials with high efficiency. It is found that 2HTaS2 possesses the largest value of figure of merit ZT= 1.27 at 175 K. From a scientific point of view, we aim to model the underlying materials properties and in particular the transport phenomena as mediated by electrons and lattice vibrations responsible for superconductivity, Charge Density Waves (CDW) and metal/insulator transitions as function of temperature. The goal of the present work is to develop an understanding of the superconductivity of these selected materials using the transport properties at the fundamental level.

Keywords: Ab initio, High efficiency, Power generation devices, Transition metal dichalcogenides

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Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

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The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: spin-up, spin-down, magnetic properties, transition metal, composite materials

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Authors: Sang-Wook Han, In-Hui Hwang, Zhenlan Jin, Chang-In Park

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We used temperature-dependent X-Ray absorption fine structure (XAFS) measurements to examine the local structural properties around vanadium atoms at the V K edge from VO₂ films. A direct comparison of simultaneously-measured resistance and XAFS from the VO₂ films showed that the thermally-driven structural phase transition (SPT) occurred prior to the metal-insulator transition (MIT) during heating, whereas these changed simultaneously during cooling. XAFS revealed a significant increase in the Debye-Waller factors of the V-O and V-V pairs in the {111} direction of the R-phase VO₂ due to the phonons of the V-V arrays along the direction in a metallic phase. A substantial amount of structural disorder existing on the V-V pairs along the c-axis in both M₁ and R phases indicates the structural instability of V-V arrays in the axis. The anomalous structural disorder observed on all atomic sites at the SPT prevents the migration of the V 3d¹ electrons, resulting in a Mott insulator in the M₂-phase VO₂. The anomalous structural disorder, particularly, at vanadium sites, effectively affects the migration of metallic electrons, resulting in the Mott insulating properties in M₂ phase and a non-congruence of the SPT, MIT, and local density of state. The thermally-induced phonons in the {111} direction assist the delocalization of the V 3d¹ electrons in the R phase VO₂ and the electrons likely migrate via the V-V array in the {111} direction as well as the V-V dimerization along the c-axis. This study clarifies that the tetragonal symmetry is essentially important for the metallic phase in VO₂.

Keywords: metal-insulator transition, XAFS, VO₂, structural-phase transition

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Authors: Ruqia Nazir, Robin Perutz

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Collision-induced dissociation (CID) can be used to study the intrinsic properties of ions in the gas phase.1 Decay pathways of transition metal difluoride complexes of titanium, zirconium, hafnium, and ruthenium were studied by CID in an ESI-Ion trap mass spectrometer. Furthermore, the decay pathways of multiply charged anions (MCAs) of titanium and zirconium were also studied. The CID results are illustrated by the behaviour of (Cp*)₂TiF₂, which initially forms the ions [M-F-]⁺, [M+Na]⁺, and [M+K]⁺. The [(Cp*₂)TiF⁺ ion decays on resonant excitation to lose HF forming [Cp*(C₅Me₄CH₂)Ti]⁺ (Figure). The other major ion, [(Cp*)₂TiF₂+Na]⁺, decays on resonant excitation with production of [(Cp*)₂TiF₂]⁺ and [C₅Me₄CH₂]⁺. We also report the behaviour of Cp₂MF₂ (M = Zr, Hf) and Ru(PMe₃)₄F₂. The decay pathway of the multiply charged anions (MCAs), notably TiF₆²⁻ and ZrF₆²⁻ was concluded to be ionic fragmentation with loss of F⁻ rather than electron detachment.

Keywords: collision induced dissociation, transition metal difluoride comolexes, multiply charged anions, mass spectrometry

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Authors: Davyd Urbanas, Pranas Baltrenas

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It is well-known that, despite the constant increase of alternative energy sources usage, today combustible fuels are still widely used in power engineering. As a result of fuel combustion, significant amounts of nitrogen oxides (NOx) and carbon monoxide (CO is a product of incomplete combustion) are supplied to the atmosphere. Also, these pollutants are formed in industry (chemical production, refining, and metal production). In this work, the investigation of nitrogen oxides CO-selective catalytic reduction using new grain load-type catalysts was carried out. The catalysts containing the substrate and a thin active coating made of transition metal (Mn, Cu, and Nb) oxides were prepared with the use of electroless chemical deposition method. Chemical composition, chemical state, and morphology of the formed active coating were investigated using ICP-OES, EDX, SEM, and XPS techniques. The obtained results revealed that the prepared catalysts (Cu-Mn-oxide and Cu-Mn-Nb-oxide) have rough and developed surface and can be successfully used for the flue gas catalytic purification. The significant advantage of prepared catalysts is their suitability from technological application point of view, which differs this work from others dedicated to gas purification by SCR.

Keywords: flue gas, nitrogen oxides, selective catalytic reduction, transition metal oxides

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Authors: Karla Lienau, Rafael Müller, René Moré, Debora Ressnig, Dan Cook, Richard Walton, Greta R. Patzke

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The increasing demand for renewable energy sources and storable fuels underscores the high potential of artificial photosynthesis. The four electron transfer process of water oxidation remains the bottleneck of water splitting, so that special emphasis is placed on the development of economic, stable and efficient water oxidation catalysts (WOCs). Our investigations introduced cobalt carbodiimide CoNCN and its transition metal analogues as WOC types, and further studies are focused on the interaction of different transition metals in the convenient all-nitrogen/carbon matrix. This provides further insights into the nature of the ‘true catalyst’ for cobalt centers in this non-oxide environment. Water oxidation activity is evaluated with complementary methods, namely photocatalytically using a Ru-dye sensitized standard setup as well as electrocatalytically, via immobilization of the WOCs on glassy carbon electrodes. To further explore the tuning potential of transition metal combinations, complementary investigations were carried out in oxidic spinel WOC matrices with more versatile host options than the carbodiimide framework. The influence of the preparative history on the WOC performance was evaluated with different synthetic methods (e.g. hydrothermally or microwave assisted). Moreover, the growth mechanism of nanoscale Co3O4-spinel as a benchmark WOC was investigated with in-situ PXRD techniques.

Keywords: carbodiimide, photocatalysis, spinels, water oxidation

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Authors: Abas Mohsenzadeh, Mina Arya, Kim Bolton

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Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results.

Keywords: BEP, DFT, hydrocarbon combustion, metal surfaces, TSS

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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: Sang-Wook Han, Zhenlan Jin, In-Hui Hwang, Chang-In Park

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We examined structural and electrical properties of uniformly-oriented VO₂/ZnO nanostructures. VO₂ was deposited on ZnO templates by using a direct current-sputtering deposition. Scanning electron microscope and transmission electron microscope measurements indicated that b-oriented VO₂ were uniformly crystallized on ZnO templates with different lengths. VO₂/ZnO formed nanorods on ZnO nanorods with length longer than 250 nm. X-ray absorption fine structure at V K edge of VO₂/ZnO showed M1 and R phases of VO₂ at 30 and 100 ℃, respectively, suggesting structural phase transition between temperatures. Temperature-dependent resistance measurements of VO₂/ZnO nanostructures revealed metal-to-insulator transition at 65 ℃ and 55 ℃ during heating and cooling, respectively, regardless of ZnO length. The bond lengths of V-O and V-V pairs in VO₂/ZnO nanorods were somewhat distorted, and a substantial amount of structural disorder existed in the atomic pairs, compared to those of VO₂ films without ZnO. Resistance from VO₂/ZnO nanorods revealed a sharp MIT near 65 ℃ during heating and a hysteresis behavior. The resistance results suggest that microchannel for charge carriers exist nearly room temperature during cooling. VO₂/ZnO nanorods are quite stable and reproducible so that they can be widely used for practical applications to electronic devices, gas sensors, and ultra-fast switches, as examples.

Keywords: metal-to-insulator transition, VO₂, ZnO, XAFS, structural-phase transition

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Authors: Schirin Hanf, Carlos Lizandara-Pueyo, Timmo P. Emmert, Ivana Jevtovikj, Roger Gläser, Stephan A. Schunk

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Metal alkoxides are very versatile precursors for a broad array of complex functional materials. However, metal alkoxides, especially transition metal alkoxides, tend to form oligomeric structures due to the very strong M–O–M binding motif. This fact hinders their facile application in sol-gel-processes and complicates access to complex carbonate or oxidic compounds after hydrolysis of the precursors. Therefore, the development of a synthetic alternative with the aim to grant access to carbonates and hydroxycarbonates from simple metal alkoxide precursors via hydrolysis is key to this project. Our approach involves the reaction of metal alkoxides with unsaturated isoelectronic molecules, such as carbon dioxide. Subsequently, a stoichiometric insertion of the CO₂ into the alkoxide M–O bond takes place and leads to the formation of soluble metal alkyl carbonates. This strategy is a very elegant approach to solubilize metal alkoxide precursors to make them accessible for sol-gel chemistry. After hydrolysis of the metal alkyl carbonates, crystalline metal carbonates, and hydroxycarbonates can be obtained, which were then utilized for the synthesis of Cu/Zn based bulk catalysts for methanol synthesis. Using these catalysts, a comparable catalytic activity to commercially available MeOH catalysts could be reached. Based on these results, a complement for traditional precipitation techniques, which are usually utilized for the synthesis of bulk methanol catalysts, have been found based on an alternative solubilization strategy.

Keywords: metal alkoxides, metal carbonates, metal hydroxycarbonates, CO₂ insertion, solubilization

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Authors: Neeraj Kumar Mishra, In Su Kim

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The isoindoline, indazole and indole heterocycles are ubiquitous structural motif found in heterocyclic compounds as they exhibit biological and medicinal applications. For example, isoindoline motif is present in molecules that act as endothelin-A receptor antagonists and dipeptidyl peptidase inhibitors. Moreover, isoindoline derivatives are very crucial constituents in the field of materials science as attractive candidates for organic light-emitting devices. However, compounds containing the indazole motif are known to exhibit to a variety of biological activities, such as estrogen receptor, HIV protease inhibition and anti-tumor activity. The prevalence of indazoles and indoles has led to the development of many useful methods for their preparation. Thus, isoindoline, indazole and indole heterocycles can be new candidates for the next generation of pharmaceuticals. Therefore, the development of highly efficient strategies for the formation of these heterocyclic architectures is an area of great interest in organic synthesis. The past years, transition-metal-catalyzed C−H activation followed by annulation reaction has been frequently used as a powerful tool to construct various heterocycles. Herein, we describe our recent achievements about the transition-metal-catalyzed tandem cyclization reactions of N-benzyltriflamides, 1,2-disubstituted arylhydrazines, acetanilides, etc. via C−H bond activation to access the corresponding bioactive heterocylic scaffolds.

Keywords: biologically active, C-H activation, heterocyclic compounds, transition-metal catalysts

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Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

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We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: metal nanoparticle, localized surface plasmon, quantum dipole emitter, relaxation dynamics

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Authors: Jiwuer Jilili, Iogann Tolbatov, Mousumi U. Kahaly

Abstract:

Metal to insulator transition and interfacial magnetism of the LaNiO₃ based superlattice are main interest due to thickness dependent electronic response and tunable magnetic behavior. We investigate the structural, electronic, and magnetic properties of recently experimentally synthesized (LaNiO₃)n/(CaMnO₃)m superlattices with varying LaNiO₃ thickness using density functional theory. The effect of the on-site Coulomb interaction is discussed. In switching from zero to finite U value for Ni atoms, LaNiO₃ shows transitions from half-metallic to metallic character, while spinning ordering changes from paramagnetic to ferromagnetic (FM). For CaMnO₃, U < 3 eV on Mn atoms results in G-type anti-FM spin ordering whereas increasing U value yields FM ordering. In superlattices, metal to insulator transition was achieved with a reduction of LaNiO₃ thickness. The system with one layer of LaNiO₃ yields insulating character. Increasing LaNiO₃ to two layers and above results in the onset of the metallic character with a major contribution from Ni and Mn 3d eg states. Our results for interfacial ferromagnetism, induced Ni magnetic moments and novel antiferromagnetically coupled Ni atoms are consistent with the recent experimental findings. The possible origin of the emergent magnetism is proposed in terms of the exchange interaction and Anderson localization.

Keywords: density functional theory, interfacial magnetism, metal-insulator transition, Ni magnetism.

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Authors: Mehrji Khosravan, Mostafa Fathali-Sianib, Davood Soudbar, Sasan Talebnezhad, Mohammad-Reza Ebrahimi

Abstract:

The late transition metal catalyst of the end group of transition metals in the periodic table as Ni, Fe, Co, and Pd was grown up rapidly in polyolefin industries recently. These metals with suitable ligands exhibited special characteristic properties and appropriate activities in the production of polyolefins. The ligand 1,4-bis (2,6-diisopropyl phenyl) acenaphthene was synthesized by reaction of 2,6-diisopropyl aniline and acenaphthenequinone. The ligand was added to nickel (II) dibromide salt for synthesis the 1,4-bis (2,6 diisopropylphenyl) acenaphthene nickel (II) dibromide catalyst. The structure of the ligand characterized by IR technique. The catalyst then deposited on graphene and graphene oxide by vander walss-attachment for use in Ethylene slurry polymerization process in the presence of catalyst activator such as methylaluminoxane (MAO) in hexane solvent. The structure of the catalyst characterized by IR and TEM techniques and some of the polymers were characterized by DSC. The highest activity was achieved at 600 C for catalyst.

Keywords: α-diimine nickel (II) complex, graphene as supported catalyst, late transition metal, ethylene polymerization

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Authors: Rosangliana Chawngthu, Ramkumar K. Thapa

Abstract:

A model calculation of photoassisted field emission current (PFEC) by using transfer Hamiltonian method will be present here. When the photon energy is incident on the surface of the metals, such that the energy of a photon is usually less than the work function of the metal under investigation. The incident radiation photo excites the electrons to a final state which lies below the vacuum level; the electrons are confined within the metal surface. A strong static electric field is then applied to the surface of the metal which causes the photoexcited electrons to tunnel through the surface potential barrier into the vacuum region and constitutes the considerable current called photoassisted field emission current. The incident radiation is usually a laser beam, causes the transition of electrons from the initial state to the final state and the matrix element for this transition will be written. For the calculation of PFEC, transfer Hamiltonian method is used. The initial state wavefunction is calculated by using Kronig-Penney potential model. The effect of the matrix element will also be studied. An appropriate dielectric model for the surface region of the metal will be used for the evaluation of vector potential. FORTRAN programme is used for the calculation of PFEC. The results will be checked with experimental data and the theoretical results.

Keywords: photoassisted field emission, transfer Hamiltonian, vector potential, wavefunction

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Authors: Juan Xia, Jiaxu Yan, Ze Xiang Shen

Abstract:

The tuneable interlayer interactions in two-dimensional (2D) transition metal dichlcogenides (TMDs) offer an exciting platform for exploring new physics and applications by material variety, thickness, stacking sequence, electromagnetic filed, and stress/strain. Compared with the five methods mentioned above, high pressure is a clean and powerful tool to induce dramatic changes in lattice parameters and physical properties for 2D TMD materials. For instance, high pressure can strengthen the van der Waals interactions along c-axis and shorten the covalent bonds in atomic plane, leading to the typical first-order structural transition (2Hc to 2Ha for MoS2), or metallization. In particular, in the case of WTe₂, its unique symmetry endows the significant anisotropy and the corresponding unexpected properties including the giant magnetoresistance, pressure-induced superconductivity and Weyl semimetal states. Upon increasing pressure, the Raman peaks for WTe₂ at ~120 cm⁻¹, are gradually red-shifted and totally suppressed above 10 GPa, attributed to the possible structural instability of orthorhombic Td phase under high pressure and phase transition to a new monoclinic T' phase with inversion symmetry. Distinct electronic structures near Fermi level between the Td and T' phases may pave a feasible way to achieve the Weyl state tuning in one material without doping.

Keywords: 2D TMDs, electronic property, high pressure, first-principles calculations

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Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar

Abstract:

Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.

Keywords: adsorption, density functional theory, graphene, metal adatom

Procedia PDF Downloads 315