Search results for: Two-temperature electrons

Authors: G. Korotcenkov, V. Brinzari, B. K. Cho

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The thermoelectric properties of nano-scaled In₂O₃:Sn films deposited by spray pyrolysis are considered in the present report. It is shown that multicomponent In₂O₃:Sn-based films are promising material for the application in thermoelectric devices. It is established that the increase in the efficiency of thermoelectric conversion at C_Sn~5% occurred due to nano-scaled structure of the films studied and the effect of the grain boundary filtering of the low energy electrons. There are also analyzed the limitations that may appear during such material using in devices developed for the market of thermoelectric generators and refrigerators. Studies showed that the stability of nano-scaled film’s parameters is the main problem which can limit the application of these materials in high temperature thermoelectric converters.

Keywords: Energy conversion technologies, thermoelectricity, In2O3-based films, power factor, nanocomposites, stability.

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Authors: Gulten Yilmaz, A. Beril Tugrul, Mustafa Demir, Dogan Yasar, Bayram Demir, Bulent Buyuk

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A Positron Emission Tomography (PET) is a radioisotope imaging technique that illustrates the organs and the metabolisms of the human body. This technique is based on the simultaneous detection of 511 keV annihilation photons, annihilated as a result of electrons annihilating positrons that radiate from positron-emitting radioisotopes that enter biological active molecules in the body. This study was conducted on ten patients in an effort to conduct patient-related experimental studies. Dosage monitoring for the bladder, which was the organ that received the highest dose during PET applications, was conducted for 24 hours. Assessment based on measuring urination activities after injecting patients was also a part of this study. The MIRD method was used to conduct dosage calculations for results obtained from experimental studies. Results obtained experimentally and theoretically were assessed comparatively.

Keywords: PET/CT, TLD, MIRD, Dose measurement, Patient doses.

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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Authors: Ahmad Manbohi, Seyyed Hamid Ahmadi

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A low-cost paper-based microfluidic device (PAD) for the multiplex electrochemical determination of glucose, uric acid, and dopamine in biological fluids was developed. Using wax printing, PAD containing a central zone, six channels, and six detection zones was fabricated, and the electrodes were printed on detection zones using pre-made electrodes template. For each analyte, two detection zones were used. The carbon working electrode was coated with chitosan-BSA (and enzymes for glucose and uric acid). To detect glucose and uric acid, enzymatic reactions were employed. These reactions involve enzyme-catalyzed redox reactions of the analytes and produce free electrons for electrochemical measurement. Calibration curves were linear (R^² > 0.980) in the range of 0-80 mM for glucose, 0.09–0.9 mM for dopamine, and 0–50 mM for uric acid, respectively. Blood samples were successfully analyzed by the proposed method.

Keywords: Multiplex, microfluidic paper-based electrochemical biosensors, biomarkers, biological fluids.

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Authors: Hoang Van Ngoc, Nguyen Thu Huong, Nguyen Quang Bau

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Using the quantum kinetic equation for electrons interacting with acoustic phonon, the density of the constant current associated with the drag of charge carriers in cylindrical quantum wire by a linearly polarized electromagnetic wave, a DC electric field and a laser radiation field is calculated. The density of the constant current is studied as a function of the frequency of electromagnetic wave, as well as the frequency of laser field and the basic elements of quantum wire with a parabolic potential. The analytic expression of the constant current density is numerically evaluated and plotted for a specific quantum wires GaAs/AlGaAs to show the dependence of the constant current density on above parameters. All these results of quantum wire compared with bulk semiconductors and superlattices to show the difference.

Keywords: Photon-drag effect, constant current density, quantum wire, parabolic potential.

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Authors: Isao Tomita

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Electrical conduction in a quasi-one-dimensional polycrystalline metallic ring with a long electron phase coherence length realized at low temperature is investigated. In this situation, the wave nature of electrons is important in the ring, where the electrical current I can be induced by a vector potential that arises from a static magnetic field applied perpendicularly to the ring’s area. It is shown that if the average grain size of the polycrystalline ring becomes large (or comparable to the Fermi wavelength), the electrical current I increases to ~I0, where I0 is a current in a disorder-free ring. The cause of this increasing effect is examined, and this takes place if the electron localization length in the polycrystalline potential increases with increasing grain size, which gives rise to coherent connection of tails of a localized electron wave function in the ring and thus provides highly coherent electrical conduction.

Keywords: Electrical Conduction, Electron Phase Coherence, Polycrystalline Metal, Magnetic Field.

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Authors: Yun-Hsuan Yu, Chi-Shung Tang, Nzar Rauf Abdullah, Vidar Gudmundsson

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Spin-orbit gap feature in energy dispersion of one-dimensional devices is revealed via strong spin-orbit interaction (SOI) effects under Zeeman field. We describe the utilization of a finger-gate or a top-gate to control the spin-dependent transport characteristics in the SOI-Zeeman influenced split-gate devices by means of a generalized spin-mixed propagation matrix method. For the finger-gate system, we find a bound state in continuum for incident electrons within the ultra-low energy regime. For the top-gate system, we observe more bound-state features in conductance associated with the formation of spin-associated hole-like or electron-like quasi-bound states around band thresholds, as well as hole bound states around the reverse point of the energy dispersion. We demonstrate that the spin-dependent transport behavior of a top-gate system is similar to that of a finger-gate system only if the top-gate length is less than the effective Fermi wavelength.

Keywords: Spin-orbit, Zeeman, top-gate, finger-gate, bound state.

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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. Tunmee, P. Wongpanya, I. Toda, X. L. Zhou, Y. Nakaya, N. Konkhunthot, S. Arakawa, H. Saitoh

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The hydrogenated amorphous carbon films (α-C:H) were deposited on p-type Si (100) substrates at different thicknesses by radio frequency plasma enhanced chemical vapor deposition technique (rf-PECVD). Raman spectra display asymmetric diamond-like carbon (DLC) peaks, representative of the α-C:H films. The decrease of intensity ID/IG ratios revealed the sp3 content arise at different thicknesses of the α-C:H films. In terms of mechanical properties, the high hardness and elastic modulus values showed the elastic and plastic deformation behaviors related to sp3 content in amorphous carbon films. Electrochemical properties showed that the α-C:H films exhibited excellent corrosion resistance in air-saturated 3.5 wt.% NaCl solution for pH 2 at room temperature. Thickness increasing affected the small sp2 clusters in matrix, restricting the velocity transfer and exchange of electrons. The deposited α-C:H films exhibited excellent mechanical properties and corrosion resistance.

Keywords: Thickness, Mechanical properties, Electrochemical corrosion properties, α-C:H film.

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Authors: Mohammad Khosravi, Ali Kiani, Behroz Dastar, Parvin Showrang

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Review was carried out on important anti-nutritional compounds of livestock and poultry foods and the effect of radiation usage. Nowadays, with advancement in technology, different methods have been considered for the optimum usage of nutrients in livestock and poultry foods. Steaming, extruding, pelleting, and the use of chemicals are the most common and popular methods in food processing. Use of radiation in food processing researches in the livestock and poultry industry is currently highly regarded. Ionizing (electrons, gamma) and non-ionizing beams (microwave and infrared) are the most useable rays in animal food processing. In recent researches, these beams have been used to remove and reduce the anti-nutritional factors and microbial contamination and improve the digestibility of nutrients in poultry and livestock food. The evidence presented will help researchers to recognize techniques of relevance to them. Simplification of some of these techniques, especially in developing countries, must be addressed so that they can be used more widely.

Keywords: Antitrypsin, gamma anti-nutritional components, phytic acid, radiation.

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Authors: Fred Lacy

Abstract:

Electrical resistivity is a fundamental parameter of metals or electrical conductors. Since resistivity is a function of temperature, in order to completely understand the behavior of metals, a temperature dependent theoretical model is needed. A model based on physics principles has recently been developed to obtain an equation that relates electrical resistivity to temperature. This equation is dependent upon a parameter associated with the electron travel time before being scattered, and a parameter that relates the energy of the atoms and their separation distance. Analysis of the energy parameter reveals that the equation is optimized if the proportionality term in the equation is not constant but varies over the temperature range. Additional analysis reveals that the theoretical equation can be used to determine the mean free path of conduction electrons, the number of defects in the atomic lattice, and the ‘equivalent’ charge associated with the metallic bonding of the atoms. All of this analysis provides validation for the theoretical model and provides insight into the behavior of metals where performance is affected by temperatures (e.g., integrated circuits and temperature sensors).

Keywords: Callendar–van Dusen, conductivity, mean free path, resistance temperature detector, temperature sensor.

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Authors: Li Long, Thomas Ortlepp

Abstract:

A theoretical model for the optimization of thermopile sensor performance is developed for thermoelectric-based infrared radiation detection. It is shown that the performance of polycrystalline silicon film thermopile sensor can be optimized according to the thermoelectric quality factor, sensor layer structure factor and sensor layout shape factor. Based on the properties of electrons, phonons, grain boundaries and their interactions, the thermoelectric quality factor of polycrystalline silicon is analyzed with the relaxation time approximation of Boltzmann transport equation. The model includes the effects of grain structure, grain boundary trap properties and doping concentration. The layer structure factor of sensor is analyzed with respect to infrared absorption coefficient. The effect of layout design is characterized with the shape factor, which is calculated for different sensor designs. Double layer polycrystalline silicon thermopile infrared sensors on suspended support membrane have been designed and fabricated with a CMOS-compatible process. The theoretical approach is confirmed with measurement results.

Keywords: Polycrystalline silicon film, relaxation time approximation, specific detectivity, thermal conductivity, thermopile infrared sensor.

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Authors: Rutanachai Thaipratum

Abstract:

Free radicals are atoms or molecules with unpaired electrons. Many diseases are caused by free radicals. Normally, free radical formation is controlled naturally by various beneficial compounds known as antioxidants. Several analytical methods have been used for qualitative and quantitative determination of antioxidants, and each has its own specificity. This project aimed to evaluate antioxidant activity of ethanolic and aqueous extracts from the rice paddy herb (Limnophila aromatica (Lam.) Merr.) measured by DPPH and Hydroxyl radical scavenging method. The results showed that averaged antioxidant activity measured in ethanolic extract (µmol Ascorbic acid equivalent/g fresh mass) were 67.09± 4.99 and 15.55±4.82 as determined by DPPH and Hydroxyl radical scavenging activity assays, respectively. Averaged antioxidant activity measured in aqueous extract (µmol Ascorbic acid equivalent/g fresh mass) were 21.08±1.25 and 10.14±3.94 as determined by DPPH and Hydroxyl radical scavenging activity assays respectively.

Keywords: Free radical, antioxidant, rice paddy herb, Limnophila aromatica (Lam.) Merr.

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Authors: Nguyen Thu Huong, Nguyen Quang Bau

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The Hall Coefficient (HC) and the Magnetoresistance (MR) have been studied in two-dimensional systems. The HC and the MR in Rectangular Quantum Wire (RQW) subjected to a crossed DC electric field and magnetic field in the presence of a Strong Electromagnetic Wave (EMW) characterized by electric field are studied in this work. Using the quantum kinetic equation for electrons interacting with optical phonons, we obtain the analytic expressions for the HC and the MR with a dependence on magnetic field, EMW frequency, temperatures of systems and the length characteristic parameters of RQW. These expressions are different from those obtained for bulk semiconductors and cylindrical quantum wires. The analytical results are applied to GaAs/GaAs/Al. For this material, MR depends on the ratio of the EMW frequency to the cyclotron frequency. Indeed, MR reaches a minimum at the ratio 5/4, and when this ratio increases, it tends towards a saturation value. The HC can take negative or positive values. Each curve has one maximum and one minimum. When magnetic field increases, the HC is negative, achieves a minimum value and then increases suddenly to a maximum with a positive value. This phenomenon differs from the one observed in cylindrical quantum wire, which does not have maximum and minimum values.

Keywords: Hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation.

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Authors: I. Badhrees

Abstract:

This paper is an attempt to describe some of the results that had been found through a journey of study in the field of particle physics. This study consists of two parts, one about the measurement of the cross section of the decay of the Z particle in two electrons, and the other deals with the measurement of the cross section of the multi-photon absorption process using a beam of Laser in the Liquid Argon Time Projection Chamber.

The first part of the paper concerns the results based on the analysis of a data sample containing 8120 ee candidates to reconstruct the mass of the Z particle for each event where each event has an ee pair with PT_(e) > 20GeV, and η_(e) < 2.5. Monte Carlo templates of the reconstructed Z particle were produced as a function of the Z mass scale. The distribution of the reconstructed Z mass in the data was compared to the Monte Carlo templates, where the total cross section is calculated to be equal to 1432pb.

The second part concerns the Liquid Argon Time Projection Chamber, LAr TPC, the results of the interaction of the UV Laser, Nd-YAG with λ= 266mm, with LAr and through the study of the multi-photon ionization process as a part of the R&D at Bern University. The main result of this study was the cross section of the process of the multi-photon ionization process of the LAr, σ_e = 1.24±0.10stat±0.30sys.10 -56cm⁴.

Keywords: ATLAS, CERN, KACST, LArTPC, Particle Physics.

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Authors: Ghassan H. Halasa

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Elementary particles are created in pairs of equal and opposite momentums at a reference frame at the speed of light. The speed of light reference frame is viewed as a point in space as observed by observer at rest. This point in space is the bang location of the big bang theory. The bang in the big bang theory is not more than sustained flow of pairs of positive and negative elementary particles. Electrons and negative charged elementary particles are ejected from this point in space at velocities faster than light, while protons and positively charged particles obtain velocities lower than light. Subsonic masses are found to have real and positive charge, while supersonic masses are found to be negative and imaginary indicating that the two masses are of different entities. The electron-s super-sonic speed, as viewed by rest observer was calculated and found to be less than the speed of light and is little higher than the electron speed in Bohr-s orbit. The newly formed hydrogen gas temperature was found to be in agreement with temperatures found on newly formed stars. Universe expansion was found to be in agreement. Partial mass and charge elementary particles and particles with momentum only were explained in the context of this theoretical approach.

Keywords: Evolution of Matter, Multidimensional spaces, relativity, Big Bang Theory

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Authors: Pin-Hsu Kao, Wen-Shou Tseng, Hung-Ming Tai, Yuan-Ming Chang, Jenh-Yih Juang

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We report a lithography-free approach to fabricate the biomimetics, quasi-beehive Si nanostructures (QBSNs), on Si-substrates. The self-assembled SiGe nanoislands via the strain induced surface roughening (Asaro-Tiller-Grinfeld instability) during in-situ annealing play a key role as patterned sacrifice regions for subsequent reactive ion etching (RIE) process performed for fabricating quasi-beehive nanostructures on Si-substrates. As the measurements of field emission, the bare QBSNs show poor field emission performance, resulted from the existence of the native oxide layer which forms an insurmountable barrier for electron emission. In order to dramatically improve the field emission characteristics, the platinum nanopillars (Pt-NPs) were deposited on QBSNs to form Pt-NPs/QBSNs heterostructures. The turn-on field of Pt-NPs/QBSNs is as low as 2.29 V/μm (corresponding current density of 1 μA/cm2), and the field enhancement factor (β-value) is significantly increased to 6067. More importantly, the uniform and continuous electrons excite light emission, due to the surrounding filed emitters from Pt-NPs/QBSNs, can be easily obtained. This approach does not require an expensive photolithographic process and possesses great potential for applications.

Keywords: Biomimetics, quasi-beehive Si, SiGe nanoislands, platinum nanopillars, field emission.

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Authors: Xiaodong Zhou, Nan Zhang

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Localized surface plasmon resonance (LSPR) is the coherent oscillation of conductive electrons confined in noble metallic nanoparticles excited by electromagnetic radiation, and nanosphere lithography (NSL) is one of the cost-effective methods to fabricate metal nanostructures for LSPR. NSL can be categorized into two major groups: dispersed NSL and closely pack NSL. In recent years, gold nanocrescents and gold nanoholes with vertical sidewalls fabricated by dispersed NSL, and silver nanotriangles and gold nanocaps on silica nanospheres fabricated by closely pack NSL, have been reported for LSPR biosensing. This paper introduces several novel gold nanostructures fabricated by NSL in LSPR applications, including 3D nanostructures obtained by evaporating gold obliquely on dispersed nanospheres, nanoholes with slant sidewalls, and patchy nanoparticles on closely packed nanospheres, all of which render satisfactory sensitivity for LSPR sensing. Since the LSPR spectrum is very sensitive to the shape of the metal nanostructures, formulas are derived and software is developed for calculating the profiles of the obtainable metal nanostructures by NSL, for different nanosphere masks with different fabrication conditions. The simulated profiles coincide well with the profiles of the fabricated gold nanostructures observed under scanning electron microscope (SEM) and atomic force microscope (AFM), which proves that the software is a useful tool for the process design of different LSPR nanostructures.

Keywords: Nanosphere lithography, localized surface plasmonresonance, biosensor, simulation.

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Authors: Thomas V. Prevenslik

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Ovshinsky initiated scientific research in the field of amorphous and disordered materials that continues to this day. The Ovshinsky Effect where the resistance of thin GST films is significantly reduced upon the application of low voltage is of fundamental importance in phase-change - random access memory (PC-RAM) devices.GST stands for GdSbTe chalcogenide type glasses.However, the Ovshinsky Effect is not without controversy. Ovshinsky thought the resistance of GST films is reduced by the redistribution of charge carriers; whereas, others at that time including many PC-RAM researchers today argue that the GST resistance changes because the GST amorphous state is transformed to the crystalline state by melting, the heat supplied by external heaters. In this controversy, quantum mechanics (QM) asserts the heat capacity of GST films vanishes, and therefore melting cannot occur as the heat supplied cannot be conserved by an increase in GST film temperature.By precluding melting, QM re-opens the controversy between the melting and charge carrier mechanisms. Supporting analysis is presented to show that instead of increasing GST film temperature, conservation proceeds by the QED induced creation of photons within the GST film, the QED photons confined by TIR. QED stands for quantum electrodynamics and TIR for total internal reflection. The TIR confinement of QED photons is enhanced by the fact the absorbedheat energy absorbed in the GST film is concentrated in the TIR mode because of their high surface to volume ratio. The QED photons having Planck energy beyond the ultraviolet produce excitons by the photoelectric effect, the electrons and holes of which reduce the GST film resistance.

Keywords: Ovshinsky, phase change memory, PC-RAM, chalcogenide, quantummechanics, quantum electrodynamics.

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Authors: Seyedeh Mozhgan Seyed-Talebi, Javad Beheshtian

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The toxicity of lead associated with the lifecycle of perovskite solar cells (PSCs( is a serious concern which may prove to be a major hurdle in the path toward their commercialization. The current proposed lead-free PSCs including Ag(I), Bi(III), Sb(III), Ti(IV), Ge(II), and Sn(II) low-toxicity cations are still plagued with the critical issues of poor stability and low efficiency. This is mainly because of their chemical stability. In the present research, utilization of all inorganic CsSnGeI₃ based materials offers the advantages to enhance resistance of device to degradation, reduce the cost of cells, and minimize the carrier recombination. The presence of inorganic halide perovskite improves the photovoltaic parameters of PCSs via improved surface coverage and stability. The inverted structure of simulated devices using a 1D simulator like solar cell capacitance simulator (SCAPS) version 3308 involves TCOHTL/Perovskite/ETL/Au contact layer. PEDOT:PSS, PCBM, and CsSnGeI₃ used as hole transporting layer (HTL), electron transporting layer (ETL), and perovskite absorber layer in the inverted structure for the first time. The holes are injected from highly stable and air tolerant Sn_0.5Ge_0.5I₃ perovskite composition to HTM and electrons from the perovskite to ETL. Simulation results revealed a great dependence of power conversion efficiency (PCE) on the thickness and defect density of perovskite layer. Here the effect of an increase in operating temperature from 300 K to 400 K on the performance of CsSnGeI₃ based perovskite devices is investigated. Comparison between simulated CsSnGeI₃ based PCSs and similar real testified devices with spiro-OMeTAD as HTL showed that the extraction of carriers at the interfaces of perovskite absorber depends on the energy level mismatches between perovskite and HTL/ETL. We believe that optimization results reported here represent a critical avenue for fabricating the stable, low-cost, efficient, and eco-friendly all-inorganic Cs-Sn-Ge based lead-free perovskite devices.

Keywords: Hole transporting layer, lead-free, perovskite Solar cell, SCAPS-1D, Sn-Ge based material.

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Authors: Arafa A. Alholaisi, Jamal H. Madani, M. A. Alvi

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The radial form of nuclear matter distribution, charge and the shape of nuclei are essential properties of nuclei, and hence, are of great attention for several areas of research in nuclear physics. More than last three decades have witnessed a range of experimental means employing leptonic probes (such as muons, electrons etc.) for exploring nuclear charge distributions, whereas the hadronic probes (for example alpha particles, protons, etc.) have been used to investigate the nuclear matter distributions. In this paper, p-^9,11Li elastic scattering differential cross sections in the energy range  to  MeV have been studied by means of Coulomb modified Glauber scattering formalism. By applying the semi-phenomenological Bhagwat-Gambhir-Patil [BGP] nuclear density for loosely bound neutron rich ¹¹Li nucleus, the estimated matter radius is found to be 3.446 fm which is quite large as compared to so known experimental value 3.12 fm. The results of microscopic optical model based calculation by applying Bethe-Brueckner–Hartree–Fock formalism (BHF) have also been compared. It should be noted that in most of phenomenological density model used to reproduce the p-¹¹Li differential elastic scattering cross sections data, the calculated matter radius lies between 2.964 and 3.55 fm. The calculated results with phenomenological BGP model density and with nucleon density calculated in the relativistic mean-field (RMF) reproduces p-⁹Li and p-¹¹Li experimental data quite nicely as compared to Gaussian- Gaussian or Gaussian-Oscillator densities at all energies under consideration. In the approach described here, no free/adjustable parameter has been employed to reproduce the elastic scattering data as against the well-known optical model based studies that involve at least four to six adjustable parameters to match the experimental data. Calculated reaction cross sections σ_R for p-¹¹Li at these energies are quite large as compared to estimated values reported by earlier works though so far no experimental studies have been performed to measure it.

Keywords: Bhagwat-Gambhir-Patil density, coulomb modified Glauber model, halo nucleus, optical limit approximation.

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Authors: Tomio Iwasaki, Yosuke Kawahito

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The adhesion strength and wettability at the interfaces between a polyetheretherketone (PEEK) resin and titanium dioxide (TiO2) have become more important because direct joining of PEEK resin and titanium (Ti), whose surface has usually the oxide (TiO2), is needed not only in vehicles such as airplanes, automobiles, and space vehicles, but also in medical devices such as implants. To realize strong joint between the PEEK resin and TiO2, the dependence of the adhesion strength and wettability on crystal orientations of rutile TiO2 were investigated by using molecular simulations. Molecular dynamics simulations were conducted by combining quantum-mechanics equation of electrons with Newton’s equation of motion of nuclear coordinates (atomic coordinates). By putting a PEEK-resin sphere on a rutile TiO2 surface and by heating the system to 650 K, the contact angles at the interfaces were calculated to evaluate the wettability. After the system is cooled to 300 K from 650 K, to evaluate the adhesin strength, the adhesive fracture energy is calculated as the difference between the energy of the PEEK-TiO2 attached state and that of the PEEK-TiO2 detached state. The results of the contact angles showed that PEEK resin on the TiO2(100) and that on the TiO2(001) surface has low wettability with large contact angles. On the other hand, PEEK resin on the TiO2(110) surface has high wettability with a small contact angle. The results of the adhesive fracture energies showed that the adhesion at the PEEK-resin/TiO2(100) and PEEK-resin/TiO2(001) interfaces are weak. On the other hand, the adhesion at the PEEK-resin/TiO2(110) interface is strong. To clarify the reason that the higher wettability and stronger adhesion are obtained at the PEEK/TiO2(110) interface than at the at the PEEK/TiO2(100) and PEEK/TiO2(001) interfaces, atomic configurations at the interfaces were visualized. The atomic configuration at the PEEK/TiO2(110) interface showed that the lattice-matched coherent interface is realized, and the atomic density is high. On the other hand, the atomic configuration at the PEEK/TiO2(001) interface showed the lattice-unmatched incoherent interface. The atomic configuration at the PEEK/TiO2(100) interface showed that the atomic density is very low although the lattice-matched interface is realized. Therefore, the lattice matching and the high atomic density at the PEEK/TiO2(001) interface are considered to be dominant factors in the high wettability and strong adhesion.

Keywords: Adhesion, direct joining, PEEK, TiO2, wettability.

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