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.

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.

The Structural, Electronic and Optical Properties of Hydrofluorinated Germanene (GeH1-xFx): A First-Principles Study

2021 ◽  
Author(s):  
V Kumar ◽  
R Santosh ◽  
Anita Sinha ◽  
J Kumar
Keyword(s):  
Heat Capacity ◽  
Optical Properties ◽  
Binding Energy ◽  
First Principles ◽  
Structural Parameters ◽  
Plasmon Energy ◽  
Electronic And Optical Properties ◽  
Energy Bandgap ◽  
The Stability ◽  
First Time

Abstract The structural, electronic, and optical properties of hydrofluorinated germanene have been studied with different occupancy ratios of fluorine and hydrogen. The hybridization of H-1s and Ge-4p orbitals in hydrogenated germanene and F-2p and Ge-4p orbitals in fluorinated germanene plays a significant role in creating an energy bandgap. The binding energy and phonon calculations confirm the stability of hydrofluorinated germanene decreases with the increase of the F to H ratio. The value of the energy bandgap decreased by increasing the ratio of F and H. The optical properties have been studied in the energy range of 0-25 eV. Six essential parameters such as energy bandgap (Eg), binding energy (Eb), dielectric constant ε(0), refractive index n(0), plasmon energy (ћωp), and heat capacity (Cp) have been calculated for different occupancies of H and F in hydrofluorinated germanene for the first time. The calculated values of structural parameters agree well with the available experimental and reported values.

Structural, elastic, electronic and optical properties of Cu3MTe4 (M = Nb, Ta) sulvanites — An ab initio study

2016 ◽  
Vol 30 (16) ◽  
pp. 1650089 ◽  
Author(s):  
M. A. Ali ◽  
M. Roknuzzaman ◽  
M. T. Nasir ◽  
A. K. M. A. Islam ◽  
S. H. Naqib
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Elastic Moduli ◽  
Mechanical Stability ◽  
Electronic Energy ◽  
Optical Parameters ◽  
Functional Formalism ◽  
Electronic And Optical Properties ◽  
First Time

The elastic, electronic, and optical properties of [Formula: see text] [Formula: see text], [Formula: see text] are investigated for the first time using the density-functional formalism. The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. Different elastic moduli are calculated. The Born criteria for mechanical stability are found to be fulfilled from the estimated values of the elastic moduli, [Formula: see text]. The band structure and the electronic energy density of states (EDOS) are also determined. The band structure calculations show semiconducting behavior for both the compounds. The theoretically calculated values of the band gaps are found to be strongly dependent on the nature of the functional representing the exchange correlations. Technologically significant optical parameters (e.g., dielectric function, refractive index, absorption coefficient, optical conductivity, reflectivity, and loss function) have been determined. Important conclusions are drawn based on the theoretical findings.

scholarly journals First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

2021 ◽  
Author(s):  
SATISH CHANDRA ◽  
V. Kumar
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Reasonable Agreement ◽  
Local Density ◽  
Optical Parameters ◽  
First Principle ◽  
Elastic Parameters ◽  
First Principle Calculations ◽  
Chalcopyrite Semiconductors ◽  
First Time

Abstract First-principle calculations of electronic, elastic, and optical properties for ZnIn2Te4 and HgIn2Te4 defect-chalcopyrite semiconductors have been performed using local density approximation (LDA). Computed energy bandgaps are 1.398 eV and 1.101 eV, respectively, for ZnIn2Te4 and HgIn2Te4, which show the indirect bandgaps behavior. Elastic parameters and Debye temperature have also been investigated at 0, 5, 10, 13, and 14 GPa pressures. Calculated results indicate that both semiconductors are covalent in nature at 0 GPa and become ionic afterward. Optical parameters have also been examined under 0, 5, 10, and 13 GPa in the energy span of 0 eV to 15 eV. The calculated values indicate that these semiconductors are mechanically stable up to 13 GPa and become unstable at 14 GPa. The Calculated values of all parameters are compared with the available experimental and reported values at 0 GPa. A reasonable agreement has been obtained between them. The values of these parameters at 5, 10, 13, and 14 GPa pressures are reported for the first time.

Effect of Hydrogen Coverage on Elastic and Optical Properties of Silicene: A First-Principle Study

2021 ◽  
Author(s):  
Santosh Routu ◽  
Jagan Mohana Rao Malla ◽  
Suresh Yathirajula ◽  
Nageswar rao Uppala
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
First Principles ◽  
Visible Range ◽  
Optical Parameters ◽  
First Principle ◽  
Plasmon Energy ◽  
Estimated Parameters ◽  
First Time ◽  
Constant Refractive Index

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been investigated using first-principles DFT calculations. In comparison to pristine silicene, the hydrogenated silicene exhibits high stability, reduced anisotropy, and less birefringence. In the visible range, hydrogenated silicene exhibits a constant refractive index than silicene. The elastic and optical parameters: Young’s modulus (Y), poisson’s ratio (ν), bulk modulus (B), shear modulus (G), dielectric constant ε(0), refractive index n(0), conductivity threshold (Eth), birefringence Δn(0), and plasmon energy (ħωp) were calculated for the first time for various hydrogen occupancy levels. The estimated parameters are agree well with the experimental and reported values that are available.

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.

Electronic and optical properties of O-doped porous boron nitride: A first principle study

2021 ◽  
Vol 299 ◽  
pp. 122139
Author(s):  
Yan Liu ◽  
Lanlan Li ◽  
Qiaoling Li ◽  
Xinghua Zhang ◽  
Zunming Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
First Principle ◽  
Electronic And Optical Properties
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