First-principles computations of $$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As-ternary alloys: a study on structural, electronic, optical and elastic properties

Touam, S.; Belghit, R.; Mahdjoubi, R.; Megdoud, Y.; Meradji, H.; Khan, M. Shehryar; Ahmed, Rashid; Khenata, R.; Ghémid, S.; P., D.; Al‐Douri, Y.

doi:10.1007/s12034-019-1978-y

“…The first principles are presented to investigate the adsorption reactions of gas sensor [10][11][12]. First principles are based on the fundamental theories of quantum mechanics, including density functional theory (DFT) calculations [13,14]. In [15][16][17], the structural, electronic and optical properties for compounds have calculated based on density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Jiang

¹

,

He

²

,

Bi

³

et al. 2021

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Detecting oil-dissolved gases in transformer is crucial for internal discharge fault diagnosis. Methane (CH 4 ), acetylene (C 2 H 2 ), ethylene (C 2 H 4 ), ethane (C 2 H 6 ) are some of the important fault characteristic gases in oil-immersed transformer discharge faults. The concentration and production rate can effectively reflect the insulation performance of oil-paper power transformer. In order to realize the effective detection of gases in the oil, the Au atom-doped MoS 2 (Au-MoS 2 ) monolayer was proposed. To study adsorption properties of different gases, the density functional theory (DFT) was used to study applicability of Au-MoS 2 two-dimensional (2D) nanomaterials for gas sensor. Meanwhile, the adsorption properties, sensitivity and electronic behavior were calculated. The results show that the doped systems have a better sensing performance for C 2 H 2 , C 2 H 4 and C 2 H 6 . And Au-MoS 2 monolayer has a unique response to C 2 H 2 with appropriate adsorption energy (-1.056 eV) and charge transfer (0.252 e), which are far more than CH 4 (-0.065 eV, 0.037 e). Based on the above data, Au-MoS 2 monolayer has selectivity for different oil-dissolved gases.

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“…The elastic characteristics that are obtained from our computed results are Bulk modulus (B), Young's modulus (E), Shear modulus (G), Pugh's Ratio (B/G), Frantsevish Ratio (G/B), Poisson's ratio (ν) and Cauchy Pressure (C P ) represented in (table 2). Young's modulus is an important parameter to state the rigidity of a substance [42]. All these parameters are derived through the collected results of elastic constants C 11 , C 12 , and C 44 from the following equations,…”

Section:  Elastic and Mechanical Propertiesmentioning

confidence: 99%

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

Zaidi¹,

Khan²,

Gillani³

et al. 2022

Mater. Res. Express

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The computational Generalized Gradient Approximations (GGA) are applied on cubic Cesium Lead Bromide (CsPbBr3) with different stress values of 0, 5, 10, and 15 GPa for a supercell with PBE exchange relationship parameters to study the structural, mechanical, and optoelectronic characteristics. This study aims to determine how pressure affects structural and electronic properties, how optical behaviour changes in reaction to electronic change, and how mechanical properties change as a result. The structure remains cubic, and there is no phase shift, but a reduction in the lattice parameters is seen. The reduction in band gap (1.900 eV) is found from 0-15 GPa and zero at 17 GPa. The partial densities of states (PDOS) of bulk CsPbBr3, Cs, Pb, and Br are also calculated. The partial density states PDOS of bulk CsPbBr3 show that in the valence band range, the sharpest observed peak is for d-states, while in the conduction region, the sharpest peak is for p-states and then for s-states. The significant variation in values of absorption, conductivity (imaginary and real), dielectric function (imaginary and real), loss function, reflectivity, and refractive index (imaginary and real) are found by applying stresses of 0, 5, 10, 15 GPa. Using the energy deformation relationship, the elastic constants are computed. From these constants, various mechanical characteristics such as the bulk modulus, shear modulus, Young modulus, and Poisson ratio are derived and discussed. Additionally, it is a good component in optoelectronic devices due to its high refractive index, absorption, reflectivity, and conductivity.

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“…Young's modulus (E), Shear modulus (G), Pugh's Ratio (B/G), Frantsevish Ratio (G/B), Poisson's ratio (ν) and Cauchy Pressure (C) represented in (Table -2). Young's modulus is an important parameter to state the rigidity of a substance [33]. All these parameters are derived through the collected results of elastic constants C11, C12, and C44 from the following equations,…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

“…In our computed results, the maximum rigidity is found in 10 GPa because the value of Bulk modulus is maximum (57.373). From 0 to 15 GPa, the rigidity or stiffness of the material increases An important parameter to demonstrate material stiffness is Young's modulus [33]. The values of Young's modulus is increasing with the increase in stress as shown in Table 2.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress

Zaidi

¹

,

Khan

²

,

Gillani

³

et al. 2022

Preprint

1

0

View full text Add to dashboard Cite

The computational Generalized Gradient Approximations (GGA) are applied on cubic Cesium Lead Bromide (CsPbBr3) with different stress values of 0, 5, 10, and 15 GPa for a supercell with PBE exchange relationship parameters to study the structural, mechanical, and optoelectronic characteristics. This study aims to determine how pressure affects structural and electronic properties, how optical behaviour changes in reaction to electronic change, and how mechanical properties change as a result. The structure remains cubic, and there is no phase shift, but a reduction in the lattice parameters is seen. The reduction in band gap (1.900 eV) is found from 0-15 GPa and zero at 17 GPa. The partial densities of states (PDOS) of bulk CsPbBr3, Cs, Pb, and Br are also calculated. The partial density states PDOS of bulk CsPbBr3 show that in the valence band range, the sharpest observed peak is for d-states, while in the conduction region, the sharpest peak is for p-states and then for s-states. The significant variation in values of absorption, conductivity (imaginary and real), dielectric function (imaginary and real), loss function, reflectivity, and refractive index (imaginary and real) are found by applying stresses of 0, 5, 10, 15 GPa. Using the energy deformation relationship, the elastic constants are computed. From these constants, various mechanical characteristics such as the bulk modulus, shear modulus, Young modulus, and Poisson ratio are derived and discussed. Additionally, it is a good component in optoelectronic devices due to its high refractive index, absorption, reflectivity, and conductivity.

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First-principles computations of $$\hbox {Y}_{x}\hbox {Ga}_{1-{x}}$$As-ternary alloys: a study on structural, electronic, optical and elastic properties

Cited by 113 publications

References 54 publications

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress

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