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p-T-dependent structural transformations of Zn-monochalcogenides to switch their semiconductor–metal transition: a DFT study

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Abstract

Motivated by the wide-band-gap semiconductor properties of Zn-monochalcogenides (Zn-X; X:S, Se and Te), especially for their crucial industrial applications, we use a first-principles approach to investigate the B3 (zinc blende type) to B1 (rock salt type) structural transitions in this series of compounds as a function of pressure and temperature. Under static conditions (i.e., T = 0 K), the transition pressure is found to steadily drop from ZnS to ZnTe via intermediate ZnSe. Our calculations within quasi-harmonic approximation yield negative Clapeyron slopes of the B3–B1 phase boundaries for all the three compounds, where ZnTe has the highest negative slopes. We also present a completely new set of calculations for the thermoelasticity of Zn-X phases in the temperature range 0–1100 K. This article then addresses how the B3–B1 phase transitions can influence the mechanical as well as electronic properties of Zn-X. This phase transition always results in a softening of their elastic constant C12; however, C11 and C44 get stiffened. The same structural transition switches a semiconductor to conductor-type electronically favorable transition, as inferred from their high-pressure electronic structure. Among the three Zn-X compounds, ZnTe becomes the most metallic phase following the B3–B1 transition. Our findings offer a novel explanation for the complete loss of semiconductor property of these monochalcogenides at elevated pressures.

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The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

PKD thanks DST, Govt of India for providing him INSPIRE Faculty Fellowship (DST/INSPIRE/04/2020/001930). This study was also supported by BRNS with a research project (Sanction No. 36(2)/14/25/2016-BRNS). SKM and NM are grateful to DST, India, for providing them with the INSPIRE fellowship and the J. C. BOSE National Fellowship, respectively. AA gratefully acknowledges BARC, Mumbai, for giving financial support in this collaborative work.

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Authors and Affiliations

  1. Indian Institute Engineering Science and Technology, Shibpur, Howrah, 711103, India

    Pratik Kr. Das

  2. The Centre for Earth Evolution and Dynamics, University of Oslo, 0315, Oslo, Norway

    Pratik Kr. Das

  3. Department of Physics, Jadavpur University, Kolkata, 700032, India

    Sudip Kumar Mondal

  4. High Pressure and Temperature Laboratory, Faculty of Science, Jadavpur University, Kolkata, 700032, India

    Sudip Kumar Mondal & Nibir Mandal

  5. Glass and Advanced Materials Division, Bhabha Atomic Research Centre, Mumbai, 400085, India

    A. Arya

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  1. Pratik Kr. Das
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Das, P.K., Mondal, S.K., Mandal, N. et al. p-T-dependent structural transformations of Zn-monochalcogenides to switch their semiconductor–metal transition: a DFT study. Appl. Phys. A 129, 497 (2023). https://doi.org/10.1007/s00339-023-06777-w

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