Ab initio study of the structural, electronic and optical properties of ZnTe compound

Bahloul, B.; Deghfel, B.; Amirouche, Lynda; Bentabet, A.; Bouhadda, Y.; Bounab, S.; Fenineche, N.

doi:10.1063/1.4914210

Cited by 3 publications

(1 citation statement)

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“…Researchers have conducted various studies to investigate the electronic, structural, and dynamic properties of zinc-based semiconductors, such as Agrawal et al, who used ab-initio to calculate these properties [7]. D. Bahri et al investigated the structural, electronic, and optical properties of ZnTe cubic zinc-blende phase with the space group F-43m [8]. J. Serrano et al used ab-initio to study the network dynamics of ZnO [9].…”

Section: Introductionmentioning

confidence: 99%

Ab-Initio Study of Structural, Electronic and Optical Properties of ZnX (X = Te, S and O): Application to Photovoltaic Solar Cells

Benlakhdar,

Bouchama,

Chihi

et al. 2023

East Eur. J. Phys.

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The purpose of this research is to investigate the structural, electronic, and optical properties of ZnX compounds, particularly those with X = Te, S, and O, which have direct bandgaps that make them optically active. To gain a better understanding of these compounds and their related properties, we conducted detailed calculations using density functional theory (DFT) and the CASTEP program, which uses the generalized gradient approximation (GGA) to estimate the cross-correlation function. Our results for lattice modulus, energy bandgap, and optical parameters are consistent with both experimental data and theoretical predictions. The energy bandgap for all compounds is relatively large due to an increase in s-states in the valence band. Our findings suggest that the optical transition between (O - S - Te) - p states in the highest valence band and (Zn - S - O) - s states in the lowest conduction band is shifted to the lower energy band. Therefore, ZnX compounds (X = Te, S and O) are a promising option for optoelectronic device applications, such as solar cell materials.

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Section: Introductionmentioning

confidence: 99%

Ab-Initio Study of Structural, Electronic and Optical Properties of ZnX (X = Te, S and O): Application to Photovoltaic Solar Cells

Benlakhdar,

Bouchama,

Chihi

et al. 2023

East Eur. J. Phys.

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Temperature dependence on dielectric properties of CdTe and ZnTe using first-principles method and experimental data

Li¹,

Li²,

Sun³

2020

Procedia Computer Science

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Sound Velocity, Electronic, Optical, and Mechanical Properties for Nano Semiconductor Materials (CdTe, ZnTe) under the Influence of Pressure

Maaitah

Elkenany

2022

ECS J. Solid State Sci. Technol.

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The energy band structure, energy band gaps, refractive index, high-frequency dielectric constant, static dielectric constant, reflectivity, and susceptibility for CdTe and ZnTe have been determined. The elastic parameters, Young’s, bulk, shear moduli, Poisson ratio, anisotropic factor, and the internal strain parameter have been calculated for the CdTe and ZnTe. The acoustic velocity in the directions [001], [110], and [111] has been determined for the studied compounds. The pressure dependence of the investigated properties has been studied. The empirical pseudopotential method (EPM) was used to calculate our results. Our results at high values of pressure could be taken as a reference for future experimental and theoretical works. Generally, our results are found to be in good accord with experimental and theoretical data published in the literature. The data gained in this study could be useful in the development of optoelectronic devices under high values of pressure.

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Ab initio study of the structural, electronic and optical properties of ZnTe compound

Cited by 3 publications

References 20 publications

Ab-Initio Study of Structural, Electronic and Optical Properties of ZnX (X = Te, S and O): Application to Photovoltaic Solar Cells

Ab-Initio Study of Structural, Electronic and Optical Properties of ZnX (X = Te, S and O): Application to Photovoltaic Solar Cells

Temperature dependence on dielectric properties of CdTe and ZnTe using first-principles method and experimental data

Sound Velocity, Electronic, Optical, and Mechanical Properties for Nano Semiconductor Materials (CdTe, ZnTe) under the Influence of Pressure

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