First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic InNxP1–x Ternary Alloys under Hydrostatic Pressure

2016 ◽  
Vol 71 (9) ◽  
pp. 783-796 ◽  
Author(s):  
I. Hattabi ◽  
A. Abdiche ◽  
R. Moussa ◽  
R. Riane ◽  
K. Hadji ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Hydrostatic Pressure ◽  
Bulk Modulus ◽  
Band Gap ◽  
Lattice Constant ◽  
First Principle ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Good Agreement

AbstractIn this article, we present results of the first-principle study of the structural, electronic, and optical properties of the InN, InP binary compounds and their related ternary alloy InNxP1–x in the zinc-blend (ZB) phase within a nonrelativistic full potential linearised augmented plan wave (FP-LAPW) method using Wien2k code based on the density functional theory (DFT). Different approximations of exchange–correlation energy were used for the calculation of the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. Whereas the lattice constant decreases with increasing nitride composition x. Our results present a good agreement with theoretical and experimental data. The electronic band structures calculated using Tran-Blaha-modified Becke–Johnson (TB-mBJ) approach present a direct band gap semiconductor character for InNxP1–x compounds at different x values. The electronic properties were also calculated under hydrostatic pressure for (P=0.00, 5.00, 10.0, 15.0, 20.0, 25.0 GPa) where it is found that the InP compound change from direct to indirect band gap at the pressure P≥7.80 GPa. Furthermore, the pressure effect on the dielectric function and the refractive index was carried out. Results obtained in our calculations present a good agreement with available theoretical reports and experimental data.

scholarly journals First Principles Study on the Structural, Elastic, Electronic and Optical Properties of Cubic ‘Half-Heusler’ Alloy RuVAs Under Pressure

2020 ◽  
pp. 51-63 ◽  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Bulk Modulus ◽  
Band Gap ◽  
Elastic Constants ◽  
First Principles ◽  
Theoretical Data ◽  
Lattice Parameter ◽  
Electronic Band ◽  
Electronic And Optical Properties

The pressure effect (0 to 40 GPa) on the structural, elastic, electronic, and optical properties of half-metallic compound RuVAs has been investigated employing the DFT based on the first-principles method. The CASTEP computer code is used for this investigation. The calculated lattice parameter show slide deviation from the synthesized and other theoretical data. The normalized lattice parameter and volume are decreased with increasing pressure. The zero pressure elastic constants and also the pressure-dependent elastic constants are positive up to 40 GPa and satisfy the Born stability condition which ensured that the compound RuVAs is stable in nature. At zero pressure, the electronic band gap of 0.159 eV is observed from the band structure calculations which ensured the semimetallic nature of RuVAs. No band gap is observed in the electronic band structure at 40 GPa which indicates the occurrence of phase transition of compound RuVAs at this pressure. We have calculated the value of bulk modulus B, shear modulus G, Young’s modulus E, Pugh ratio B/G, Poisson’s ratio ν and anisotropy factor A of this compound by using the Voigt-Reuss-Hill (VRH) averaging scheme under pressure. The bulk modulus shows a linear response to pressure so that the hardness of this material is increased with increasing pressure. Furthermore, the optical properties such as reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function of RuVAs were evaluated and discussed under pressure up to 40 GPa.

scholarly journals Structural, Electronic and Optical Properties of Stanene Doped Beryllium: A First Principle Study

2021 ◽  
pp. 32-40
Author(s):  
L. S. Taura ◽  
Isah Abdulmalik ◽  
A. S. Gidado ◽  
Abdullahi Lawal
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Fermi Level ◽  
Band Gap ◽  
Density Functional ◽  
Earth Metal ◽  
Dirac Cone ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Optical Applications

Stanene is a 2D hexagonal layer of tin with exceptional electronic and optical properties. However, the semiconductor applications of stanene are limited due to its zero band-gap. However, doping stanene could lead to a band gap opening, which could be a promising material for electronic and optical applications. In this work, optimized structure, electronic band structure, real and imaginary parts of the frequency-dependent dielectric function, electron loss function, and refractive index of stanene substitutionally doped with alkaline earth metal (beryllium) were analyzed using density functional theory (DFT) calculations as implemented in the quantum espresso and yambo suites. A pure stanene has a zero band gap energy, but with the inclusion of spin-orbit coupling in the electronic calculation of pure stanene, the band-gap is observed to open up by 0.1eV. Doping stanene with beryllium opens the band-gap and shifts the Dirac cone from the Fermi level, the band gap opens by 0.25eV, 0.55eV, and 0.8eV when the concentration of Beryllium is 12.5%, 25%, and 37.5% respectively. The Dirac cone vanished when the concentration of the dopant was increased to 50%.  The Fermi level is shifted towards the valence band edge indicating a p-type material. The material absorption shows that SnBe absorption ranges in the visible to the ultraviolet region, The refractive index in stanene doped beryllium (SnBe) was found to be higher than that of pristine stanene, the highest refractive index was 9.2 at SnBe25%. In a nutshell, the results indicate that stanene can be a good material for electronic and optical applications if doped with beryllium.

Electronic and optical properties of ZnSxSe1−x alloys

Open Physics ◽  
2009 ◽  
Vol 7 (2) ◽  
Author(s):  
Zhenbao Feng ◽  
Haiquan Hu ◽  
Shouxin Cui
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
Absorption Edge ◽  
First Principles ◽  
Semiconductor Alloys ◽  
Electronic And Optical Properties ◽  
Spectral Peaks ◽  
Good Agreement

AbstractA series of calculations from first principles have been carried out to study structural, electronic, and optical properties of ZnSxSe1−x alloys. Our results show that the lattice constant scales linearly with sulfur composition. The imaginary parts of the dielectric function are calculated, which are in good agreement with the experimental data. We have also interpreted the origin of the spectral peaks on the basis of band structure and density of states. Additionally, we find that no bowing effect in the absorption edge is observed, unlike other II-VI semiconductor alloys.

Ab initio calculations of electronic and optical properties in O-doped LiF crystal

Open Physics ◽  
2008 ◽  
Vol 6 (2) ◽  
Author(s):  
Meili Guo ◽  
Xiaodong Zhang ◽  
Hongen Gu ◽  
Na Wang
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Optical Constants ◽  
Wide Band ◽  
Low Energy ◽  
Experimental Result ◽  
First Principle ◽  
Wide Band Gap ◽  
Electronic And Optical Properties

AbstractWe present a first-principle study of electronic and optical properties in pure LiF and O-doped LiF crystals. The pure LiF crystal exhibits a wide band gap while the O-doped LiF crystal shows the less band gap due to the contribution of O 2p. Some optical constants, such as dielectric functions, reflectivity and the refractive index, have been performed. The calculated reflectivity and refractive index from the pure LiF crystal agree with the experimental and recently calculated results in the low-energy range. Meanwhile, the optical properties have also been predicted from the O-doped LiF crystal. The absorption band in 200 nm has been observed, which is relatively close to the experimental result.

scholarly journals The effect of pressure on structural, stability, electronic, and optical properties of hydrogenated silicene: A first-principle study

2021 ◽  
Author(s):  
V Kumar ◽  
R. Santosh
Keyword(s):  
Optical Properties ◽  
Binding Energy ◽  
External Pressure ◽  
Optical Parameters ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
External Pressures ◽  
The Stability ◽  
First Time ◽  
Good Agreement

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been studied under different pressures using first-principle calculations. The binding energy and band structure have been calculated for two stable structures: Chair (C-) and Boat (B-) in the range of 0–21 GPa external pressure. The behavior of stability and energy bandgap have been analyzed under different external pressures. The stability has been verified using binding energy and phonon data. The C- and B- structures have zero bandgaps at 21 GPa and become unstable. The optical properties of B-configuration have been studied in the energy range of 0–20 eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0) and plasmon energy (ħωp) have been calculated for the first time under different pressures. The calculated values are in good agreement with the reported values at 0 GPa.

scholarly journals Structural, Electronic and Optical Properties of InAs Phases: By GGA-PBG and GGA-EV Approximations

2017 ◽  
Vol 41 (3) ◽  
pp. 172-182
Author(s):  
Leila Sohrabi ◽  
Arash Boochani ◽  
S. Ali Sebt ◽  
S. Mohammad Elahi
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Photonic Devices ◽  
Optical Parameters ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Direct Band ◽  
Electronic Band Gap

Structural, electronic and optical properties of InAs are investigated in the zinc-blende (ZB), rock-salt (RS) and wurtzite (WZ) phases using the full potential linearised augmented plane wave method in the framework of density functional theory (DFT). The electronic band gap of the ZB and WZ phases are improved and in good agreement with experiments by GGA-EV approximation. This compound has a direct band gap in the ZB and WZ phases in point at the centre Brillouin zone and in the RS phase the conduction band crosses towards the valence band and has metallic behaviour. Also, the optical parameters such as the real and imaginary parts of epsilon, energy loss, and the refraction and reflection indices of all the phases are calculated and compared. The calculated optical properties of InAs have promising applications such as the design of optoelectronic and photonic devices.

The Stability, Structural, Electronic, and Optical Properties of Hydrogenated Silicene Under Hydrostatic Pressures: A First-principle Study

2021 ◽  
Author(s):  
V Kumar ◽  
R Santosh
Keyword(s):  
Optical Properties ◽  
Binding Energy ◽  
Optical Parameters ◽  
First Principle ◽  
Plasmon Energy ◽  
Electronic And Optical Properties ◽  
First Principle Calculations ◽  
The Stability ◽  
First Time ◽  
Good Agreement

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been studied under different hydrostatic pressures using first-principle calculations. The binding energy and band structure have been calculated for Chair (C-) and Boat (B-) structures, which are having good stability at 0 GPa, 3 GPa, 6 GPa, 9 GPa, 12 GPa, 15 GPa, and 18 GPa hydrostatic pressures. Stability has been verified using binding energy and phonon calculations. The C- and B- structures have become metallic and unstable at 21 GPa. The optical properties of B-configuration have been studied in the energy range of 0-20 eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0) and plasmon energy (ħωp) have been calculated for the first time under different hydrostatic pressures. The calculated values are in good agreement with the reported values at 0 GPa.

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