First-Principles Calculations of Structural, Electronic, Optical, and Thermodynamic Properties of CdS, CdTe and Their Ternary Alloys CdS_{1-x}Te_{x} (0.0 ≤ x ≤1.0)

• Authors: M. Ameri , S. Mesbah , Y. Al-Douri , B. Bouhafs , D. Varshney , I. Ameri
• Languages of publication: EN

Abstracts

EN

Using first-principle method, we investigate the structural, electronic, optical, and thermodynamic properties of the CdS_{1-x}Te_x semiconductor alloys using generalized gradient approximation for the exchange-correlation potential calculation. The ground state properties are determined for the bulk materials (CdS and CdTe) in cubic phase. Quantities such as the lattice constants and bulk modulus of interest are calculated. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement. The calculated lattice constants scale linearly with composition (Vegard's law). The microscopic origins of the bowing parameter were explained using the contributions from volume deformation, charge transfer and structural relaxation approach. The refractive index and optical dielectric constant for the alloys of interest were calculated by using different models. In addition, the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys.

Keywords

EN

31.15.E-; 63.20.dk; 04.25.-g; 78.66.Hf; 73.61.At

Discipline

• 04.25.-g: Approximation methods; equations of motion
• 78.66.Hf: II-VI semiconductors
• 31.15.E-: Density-functional theory
• 63.20.dk: First-principles theory
• 73.61.At: Metal and metallic alloys

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 5
• Pages: 1110-1117

Dates

published

2014-05

received

2013-02-27

(unknown)

2013-10-31

(unknown)

2013-12-31

Contributors

author

M. Ameri

• Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabès P.O.B. 89, Sidi-Bel-Abbès, 22000, Algeria

author

S. Mesbah

• Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabès P.O.B. 89, Sidi-Bel-Abbès, 22000, Algeria

author

Y. Al-Douri

• Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

author

B. Bouhafs

• Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djilali Liabès Sidi-Bel-Abbès, 22000, Algeria

author

D. Varshney

• Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University Khandwa Road Campus, Indore 452001, India

author

I. Ameri

• University of Djillali Liabès, Faculty of Exact Sciences, Department of Physics P.O.B. 089, Sidi-Bel-Abbès, 22000, Algeria

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Identifiers

DOI

10.12693/APhysPolA.125.1110