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First-Principles Investigation of Structural, Elastic, Electronic, and Optical Properties of Cd1−x−yZnxHgyS Quaternary Alloys

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Abstract

First-principles calculations have been carried out to explore the zinc and mercury composition-dependent structural, elastic, electronic, and optical properties of zinc-blend specimens under the Cd1−x−yZnxHgyS triangular quaternary system. Each quaternary alloy shows thermodynamic stability. Computed elastic stiffness constants confirm the mechanical stability, ductility, elastic anisotropy, compressibility, plasticity, and mixed type of bonding in each specimen. Calculations with modified Becke–Johnson (mBJ)-generalized gradient approximation (GGA) and GGA+U schemes show that each ternary or quaternary alloy is a direct band gap (Γ–Γ) semiconductor. Carrier transportation in each specimen is significantly dominated by electrons due to their much lower effective mass compared to holes. Electronic transitions from the occupied S-3p state of the valence band to the unoccupied Zn-5s, Cd-6s, and Hg-7s states of the conduction band are exclusively or collectively responsible for the occurrence of intense peaks in the imaginary part of the dielectric function, ε2(ω), spectra of the considered specimens. The calculated oscillator strengths of quaternary alloys show the presence of a sufficient number of electrons in the unoccupied states of the conduction band beyond 25.0 eV of incident energy during optical excitations.

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Acknowledgments

Ms. Sayantika Chanda is thankful to the Department of Science & Technology (DST), Government of India for providing DST-INSPIRE-JRF [Ref. No DST/INSPIRE/03/2017/002068]. The authors are also grateful to the University Grants Commission (UGC), Government of India, for providing financial assistance through the UGC-SAP program 2016 [Ref. No F.530/23/DRS-I/2018 (SAP-I)].

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  1. Department of Physics, Tripura University, Suryamaninagar-799022, Tripura, India

    Sayantika Chanda, Manish Debbarma, Debankita Ghosh, Bimal Debnath & Surya Chattopadhyaya

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Chanda, S., Debbarma, M., Ghosh, D. et al. First-Principles Investigation of Structural, Elastic, Electronic, and Optical Properties of Cd1−x−yZnxHgyS Quaternary Alloys. Journal of Elec Materi 50, 4705–4726 (2021). https://doi.org/10.1007/s11664-021-08986-6

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