scholarly journals Semiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies

2021 ◽  
Author(s):  
P Gajjar ◽  
Dhara Raval ◽  
Sanjeev Gupta ◽  
Rajeev Ahuja
Keyword(s):  
Electronic Transport ◽  
High Performance ◽  
Phonon Dispersion ◽  
Structural Parameters ◽  
Band Gaps ◽  
Differential Conductance ◽  
Electronic Band ◽  
Indirect Band Gap ◽  
High Optical Absorption ◽  
Good Agreement

Abstract We studied the physical, electronic transport and optical properties of a unique pentagonal PdQ2 (Q= S, Se) monolayers. The dynamic stability of 2D - wrinkle like - PdQ2 is proven by positive phonon frequencies in the phonon dispersion curve. The optimized structural parameters of wrinkled pentagonal PdQ2 are in good agreement with the available experimental results. The ultimate tensile strength (UTHS) was calculated and found that, penta-PdS2 monolayer can withstand up to 16% (18%) strain along x (y) direction with 3.44 GPa (3.43 GPa). While, penta-PdSe2 monolayer can withstand up to 17% (19%) strain along x (y) dirrection with 3.46 GPa (3.40 GPa). It is found that, the penta-PdQ2 monolayers has the semiconducting behavior with indirect band gap of 0.94 and 1.26 eV for 2D-PdS2 and 2D-PdSe2, respectively. More interestingly, at room temperacture, the hole mobilty (electron mobility) obtained for 2D-PdS2 and PdSe2 are 67.43 (258.06) cm2 V-1 s-1 and 1518.81 (442.49) cm2 V-1 s-1, respectively. In addition, I-V characteristics of PdSe2 monolayer show strong negative differential conductance (NDC) region near the 3.57 V. The Shockly-Queisser (SQ) effeciency prameters of PdQ2 monolayers are also explored and the highest SQ efficeinciy obtained for PdS2 is 33.93% at -5% strain and for PdSe2 is 33.94% at -2% strain. The penta-PdQ2 exhibits high optical absorption intensity in the UV region, up to 4.04 × 105 (for PdS2) and 5.28 × 105 (for PdSe2), which is suitable for applications in optoelectronic devices. Thus, the ultrathin PdQ2 monolayers could be potential material for next-generation solar-cell applications and high performance nanodevices.

scholarly journals Влияние размерных эффектов на электронную структуру гексагонального теллурида галлия

2018 ◽  
Vol 60 (9) ◽  
pp. 1645
Author(s):  
А.В. Кособуцкий ◽  
С.Ю. Саркисов
Keyword(s):  
Density Functional ◽  
Electronic Band Structure ◽  
Bulk Material ◽  
Structural Parameters ◽  
Van Der Waals Interactions ◽  
Electronic Band ◽  
Functional Theory ◽  
Lower Conduction Band ◽  
The Density Functional Theory ◽  
Indirect Band Gap

AbstractUsing methods of the density functional theory, the electronic band structure of a hexagonal modification of the layered GaTe semiconductor has been calculated. The structural parameters of a bulk crystal with the β-polytype symmetry have been determined taking into account van der Waals interactions and agree with experimental data for polycrystalline films within 2%. Estimates for the position of extrema of the upper valence band and the lower conduction band have been obtained with respect to the vacuum level for bulk β-GaTe and for ultrathin plates with the number of elementary layers ranging from 1 to 10, which corresponds to a thickness range of 0.5–8 nm. The calculations demonstrate that hexagonal GaTe is an indirect band gap semiconductor with a forbidden band width varying from 0.8 eV in the bulk material to 2.3 eV in the monolayer.

First-principles study of electronic, dynamical and thermodynamic properties of γ-Li4SiO4

2015 ◽  
Vol 29 (18) ◽  
pp. 1550128 ◽  
Author(s):  
Qiushi Guan ◽  
Tao Gao ◽  
Yanhong Shen ◽  
Shenggui Ma ◽  
Tiecheng Lu ◽  
...  
Keyword(s):  
Density Functional ◽  
Phonon Dispersion ◽  
Electronic Band Structure ◽  
Dynamic Properties ◽  
Experimental Studies ◽  
High Symmetry ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Specific Heats ◽  
Indirect Band Gap

We have studied the structural, electronic and dynamic properties of γ- Li4SiO4(lithium orthosilicate) using density functional theory (DFT) with the generalized gradient approximation (GGA). The crystal structure is fully relaxed. The electronic band structure and Density of States (DOS) calculations indicate that γ- Li4SiO4is an insulator with an indirect band gap of 5.19 eV and it has a conduction band with the width of 5.92 eV and two valance bands with the width of 4.45 eV and 0.57 eV, respectively. In the partial DOS, Li and Si electronic densities increase more sharply than O atoms. Comparing with previous works, the phonon dispersion curves without negative frequencies are calculated along high symmetry points. By adding the Born effective charges in the phonon calculation, the LO–TO splittings are also calculated which indicate that γ- Li4SiO4is polar and anisotropic. The optical modes of phonon frequencies at Γ point are assigned as Raman and Infrared-active modes. Additionally, the thermodynamic functions (entropy, internal energy, Helmholtz free energies and constant-volume specific heats) were determined by using the phonon DOS. The calculated results may provide useful guidance of γ- Li4SiO4for future experimental studies in some degree.

scholarly journals Computational prediction and experimental confirmation of rhombohedral structures in Bi1.5CdM1.5O7 (M = Nb, Ta) pyrochlores

RSC Advances ◽  
2017 ◽  
Vol 7 (26) ◽  
pp. 15632-15643 ◽  
Author(s):  
G. Perenlei ◽  
P. C. Talbot ◽  
W. N. Martens ◽  
J. Riches ◽  
J. A. Alarco
Keyword(s):  
Crystal Structure ◽  
Computational Prediction ◽  
Band Gaps ◽  
Experimental Confirmation ◽  
Electronic Band ◽  
Optical Band Gaps ◽  
Theoretical Predictions ◽  
Good Agreement

We present theoretical predictions for the electronic band and crystal structure of Bi1.5CdM1.5O7 (M = Nb, Ta) using DFT. The DFT calculated band gaps are in very good agreement with optical band gaps estimated from UV-Vis spectra.

First-Principles Study of Structural, Electronic, Elastic, Phonon, and Thermodynamical Properties of the Niobium Carbide

2011 ◽  
Vol 171 ◽  
pp. 67-77 ◽  
Author(s):  
Nikita Rathod ◽  
S.D. Gupta ◽  
Sanjeev K. Gupta ◽  
Prafulla K. Jha
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Electronic Band Structure ◽  
Structural Parameters ◽  
Niobium Carbide ◽  
Electronic Band ◽  
Thermodynamical Properties ◽  
Rocksalt Phase ◽  
The Density Functional Theory

A detailed theoretical study of structural, electronic and vibrational properties of niobium carbide are carried out in rocksalt phase using the density functional theory implemented in ABINIT code. The calculated structural parameters like lattice constant and bulk modulus agree well with the available data. The Zener anisotropy factor (A), Poison's ratio (v), Young’s modulus (Y) and shear modulus (C’) are also presented. The electronic band structure and density of states are presented and discussed in light of bonding nature in NbC. The band structure indicates its metallic nature. The calculated phonon dispersion curves show that the NbC in rocksalt phase has all positive phonons throughout the Brillouin zone. The thermodynamical properties are also presented and discussed.

scholarly journals Calculating the optimal hematocrit under the constraint of constant cardiac power

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Michal Sitina ◽  
Heiko Stark ◽  
Stefan Schuster
Keyword(s):  
Blood Flow ◽  
High Performance ◽  
Animal Species ◽  
Normal Values ◽  
Mechanical Load ◽  
The Body ◽  
Trade Off ◽  
Cardiac Power ◽  
Optimal Value ◽  
Good Agreement

AbstractIn humans and higher animals, a trade-off between sufficiently high erythrocyte concentrations to bind oxygen and sufficiently low blood viscosity to allow rapid blood flow has been achieved during evolution. Optimal hematocrit theory has been successful in predicting hematocrit (HCT) values of about 0.3–0.5, in very good agreement with the normal values observed for humans and many animal species. However, according to those calculations, the optimal value should be independent of the mechanical load of the body. This is in contradiction to the exertional increase in HCT observed in some animals called natural blood dopers and to the illegal practice of blood boosting in high-performance sports. Here, we present a novel calculation to predict the optimal HCT value under the constraint of constant cardiac power and compare it to the optimal value obtained for constant driving pressure. We show that the optimal HCT under constant power ranges from 0.5 to 0.7, in agreement with observed values in natural blood dopers at exertion. We use this result to explain the tendency to better exertional performance at an increased HCT.

scholarly journals Exploring the Structure–Performance Relationship of Sulfonated Polysulfone Proton Exchange Membrane by a Combined Computational and Experimental Approach

Polymers ◽  
2021 ◽  
Vol 13 (6) ◽  
pp. 959
Author(s):  
Cataldo Simari ◽  
Mario Prejanò ◽  
Ernestino Lufrano ◽  
Emilia Sicilia ◽  
Isabella Nicotera
Keyword(s):  
High Performance ◽  
Mechanical Stability ◽  
Structural Parameters ◽  
Hydration Number ◽  
Pem Fuel Cells ◽  
Proton Exchange ◽  
Water Dynamics ◽  
Mechanical Resistance ◽  
Theoretical Simulation ◽  
Sulfonated Polysulfone

Sulfonated Polysulfone (sPSU) is emerging as a concrete alternative to Nafion ionomer for the development of proton exchange electrolytic membranes for low cost, environmentally friendly and high-performance PEM fuel cells. This ionomer has recently gained great consideration since it can effectively combine large availability on the market, excellent film-forming ability and remarkable thermo-mechanical resistance with interesting proton conductive properties. Despite the great potential, however, the morphological architecture of hydrated sPSU is still unknown. In this study, computational and experimental advanced tools are combined to preliminary describe the relationship between the microstructure of highly sulfonated sPSU (DS = 80%) and its physico-chemical, mechanical and electrochemical features. Computer simulations allowed for describing the architecture and to estimate the structural parameters of the sPSU membrane. Molecular dynamics revealed an interconnected lamellar-like structure for hydrated sPSU, with ionic clusters of about 14–18 Å in diameter corresponding to the hydrophilic sulfonic-acid-containing phase. Water dynamics were investigated by 1H Pulsed Field Gradient (PFG) NMR spectroscopy in a wide temperature range (20–120 °C) and the self-diffusion coefficients data were analyzed by a “two-sites” model. It allows to estimate the hydration number in excellent agreement with the theoretical simulation (e.g., about 8 mol H2O/mol SO3− @ 80 °C). The PEM performance was assessed in terms of dimensional, thermo-mechanical and electrochemical properties by swelling tests, DMA and EIS, respectively. The peculiar microstructure of sPSU provides a wider thermo-mechanical stability in comparison to Nafion, but lower dimensional and conductive features. Nonetheless, the single H2/O2 fuel cell assembled with sPSU exhibited better features than any earlier published hydrocarbon ionomers, thus opening interesting perspectives toward the design and preparation of high-performing sPSU-based PEMs.

scholarly journals A high-fidelity realization of the Euclid code comparison N-body simulation with Abacus

2019 ◽  
Vol 485 (3) ◽  
pp. 3370-3377 ◽  
Author(s):  
Lehman H Garrison ◽  
Daniel J Eisenstein ◽  
Philip A Pinto
Keyword(s):  
Power Spectrum ◽  
High Performance ◽  
High Fidelity ◽  
Step Size ◽  
Time Step ◽  
Code Comparison ◽  
Force Accuracy ◽  
Integration Errors ◽  
Better Than ◽  
Good Agreement

Abstract We present a high-fidelity realization of the cosmological N-body simulation from the Schneider et al. code comparison project. The simulation was performed with our AbacusN-body code, which offers high-force accuracy, high performance, and minimal particle integration errors. The simulation consists of 20483 particles in a $500\ h^{-1}\, \mathrm{Mpc}$ box for a particle mass of $1.2\times 10^9\ h^{-1}\, \mathrm{M}_\odot$ with $10\ h^{-1}\, \mathrm{kpc}$ spline softening. Abacus executed 1052 global time-steps to z = 0 in 107 h on one dual-Xeon, dual-GPU node, for a mean rate of 23 million particles per second per step. We find Abacus is in good agreement with Ramses and Pkdgrav3 and less so with Gadget3. We validate our choice of time-step by halving the step size and find sub-percent differences in the power spectrum and 2PCF at nearly all measured scales, with ${\lt }0.3{{\ \rm per\ cent}}$ errors at $k\lt 10\ \mathrm{Mpc}^{-1}\, h$. On large scales, Abacus reproduces linear theory better than 0.01 per cent. Simulation snapshots are available at http://nbody.rc.fas.harvard.edu/public/S2016.

The crystal dynamics of cuprous halides

1982 ◽  
Vol 60 (11) ◽  
pp. 1589-1594 ◽  
Author(s):  
Manvir S. Kushwaha
Keyword(s):  
Phonon Dispersion ◽  
Characteristic Temperature ◽  
Force Model ◽  
Phonon Dispersion Curves ◽  
Debye Characteristic Temperature ◽  
Zinc Blende ◽  
Crystal Dynamics ◽  
Bond Bending ◽  
Dynamical Description ◽  
Good Agreement

The lattice dynamics of cuprous halides have been thoroughly investigated by means of an 8-parameter bond-bending force model (BBFM), recently developed and applied successfully to study phonons in various II–VI and III–V compound semiconductors having zinc-blende (ZB) structure. The application of BBFM is made to calculate the phonon dispersion relations, phonon density of states, and temperature variation of the Debye characteristic temperature [Formula: see text] of CuCl, CuBr, and CuI. The room-temperature neutron scattering measurements for phonon dispersion curves along three principal symmetry directions and calorimetric experimental data for the Debye characteristic temperature have been used to check the validity of BBFM for the three crystals. The overall good agreement between theoretical and experimental results supports its use as an appropriate model for the dynamical description of ZB crystals.

Theoretical Investigations on Mechanical Stability and Electronic Structure of NbN under Pressures

2011 ◽  
Vol 90-93 ◽  
pp. 1264-1271
Author(s):  
Xiao Feng Li ◽  
Jun Yi Du
Keyword(s):  
Debye Temperature ◽  
Density Functional ◽  
Mechanical Stability ◽  
Structural Parameters ◽  
Theoretical Data ◽  
Hexagonal Structure ◽  
Functional Theory ◽  
Theoretical Investigations ◽  
Crystallographic Structures ◽  
Good Agreement

The ground structure, elastic and electronic properties of several phases of NbN are determined based on ab initio total-energy calculations within the framework of density functional theory. Among the five crystallographic structures that have been investigated, the hexagonal phases have been found to be more stable than the cubic ones. The calculated equilibrium structural parameters are in good agreement with the available experimental results. The elastic constants of five structures in NbN are calculated, which are in consistent with the obtained theoretical and experimental data. The corresponding Debye temperature and elastic ansitropies are also obtained. The Debye temperature of NbN in various structures consistent with available experimental and theoretical data, in which the Debye temperature of δ-NbN is highest. The anisotropies of ZB-NbN, NaCl-NbN, CsCl-NbN gradually increases. For hexagonal structure, the anisotropies of ε-NbN are stronger than that of δ-NbN. The electronic structures of NbN under pressure are investigated. It is found that NbN have metallization and the hybridizations of atoms in NbN under pressure become stronger.

scholarly journals Modeling of Spray Combustion with a Steady Laminar Flamelet Model in an Aeroengine Combustion Chamber Based on OpenFOAM

2018 ◽  
Vol 2018 ◽  
pp. 1-13
Author(s):  
Yinli Xiao ◽  
Zupeng Wang ◽  
Zhengxin Lai ◽  
Wenyan Song
Keyword(s):  
Combustion Chamber ◽  
High Performance ◽  
Numerical Models ◽  
Spray Combustion ◽  
Combustion Chambers ◽  
Flamelet Model ◽  
Steady Laminar ◽  
Good Agreement ◽  
Laminar Flamelet ◽  
Laminar Flamelet Model

The development of high-performance aeroengine combustion chambers strongly depends on the accuracy and reliability of efficient numerical models. In the present work, a reacting solver with a steady laminar flamelet model and spray model has been developed in OpenFOAM and the solver details are presented. The solver is firstly validated by Sandia/ETH-Zurich flames. Furthermore, it is used to simulate nonpremixed kerosene/air spray combustion in an aeroengine combustion chamber with the RANS method. A comparison with available experimental data shows good agreement and validates the capability of the new developed solver in OpenFOAM.

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