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Energy Bandgap of Cd1−xZnxTe, Cd1−xZnxSe and Cd1−xZnxS Semiconductors: A First-Principles Analysis Based on Tran–Blaha–Modified Becke–Johnson Exchange Potential

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Abstract

This paper presents a first-principles investigation of the energy bandgaps of Cd1−xZnxTe, Cd1−xZnxSe and Cd1−xZnxS semiconductor alloys in zinc-blende crystals. The theoretical analysis is based on the full-potential linearized augmented plane wave method within both generalized gradient and local density approximations. Tran–Blaha-modified Becke–Johnson exchange potential was invoked to accurately provide bandgaps and their bowing parameters. A moderate nonlinear dependence with average bowing parameters around b ~ 0.49 eV for Cd1−xZnxTe, b ~ 0.68 eV Cd1−xZnxS, and b ~ 0.63 eV for Cd1−xZnxSe was found. The origin of the nonlinearity is discussed in light of Zunger’s approach to conclude that it arises mainly from volume deformation.

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Funding

This study was funded by the General Directorate of Scientific Research and Technological Development of the Algerian Ministry of Higher Education and Scientific Research.

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  1. Laboratoire d’Étude des Matériaux Optoélectronique et Polymères, Physics Department, University Oran1, Ahmed Ben Bella, El M’naour, BP1524, Oran, Algeria

    K. Mimouni, N. Mokdad, K. Beladjal, A. Kadri & K. Zitouni

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  1. K. Mimouni
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  2. N. Mokdad
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  3. K. Beladjal
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Correspondence to K. Mimouni.

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Mimouni, K., Mokdad, N., Beladjal, K. et al. Energy Bandgap of Cd1−xZnxTe, Cd1−xZnxSe and Cd1−xZnxS Semiconductors: A First-Principles Analysis Based on Tran–Blaha–Modified Becke–Johnson Exchange Potential. J. Electron. Mater. 52, 4191–4201 (2023). https://doi.org/10.1007/s11664-023-10357-2

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