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Comprehensive analysis of the phase stability, optoelectronic, mechanical, thermodynamic, and vibrational properties for prospective optoelectronic applications of novel combinations of chalcogenides XScTe2 (X = Li, Rb) by employing density functional theory

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Abstract

Optoelectronic devices are being extensively employed nowadays that are vital to diverse range of the appliances. The exploration of apposite materials for such efficient devices appears to be challenging. So, this study recommends novel combinations of chalcogenides as high energy materials that are seldom ever described. Here, density function theory (DFT) is employed to analyze the phase stability, optoelectronic, mechanical, thermodynamic, and vibrational properties of tellurium-based ternary chalcogenides XScTe2 (X = Li, Rb) by utilizing Perdew–Burke–Ernzerhof-generalized gradient approximation (PBE-GGA) and HSE06 through CASTEP simulation code. The observed minimum magnitude of free energy for these structures is found to be well-consistent with the stability requirements of the thermodynamics that confirms their chemical stability. The indirect energy band gap declares them semiconductors. Significant absorption is noticed in the ultraviolet (UV) range of the electromagnetic spectrum. The mechanical properties determined through Voigt–Reuss–Hill approximation determine mechanical instability due to the appearance of some negative elastic constants. Pugh’s ratios evaluated as larger than 1.75 while demonstrating its ductile nature. The comprehensive analysis of thermodynamic behavior declares that these are thermodynamically stable materials. The density functional perturbation theory (DFPT) delineates no imaginary frequencies signifying both these compounds as stable materials. The thorough examination suffices to identify these materials as effective ones for optoelectronic uses.

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Acknowledgements

This work was funded by the Researchers Supporting Project Number (RSPD2024R551) King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan, 60800, Pakistan

    R. M. Arif Khalil, Shumaila Zafar, Rabail Fatima, Fayyaz Hussain & Ayesha Asma

  2. Department of Physics, University of Education, Lahore, 54000, Pakistan

    Muhammad Iqbal Hussain

  3. Department of Chemistry, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia

    Nouf H. Alotaibi & Saikh Mohammad

  4. Department of Chemistry, University College London, London, UK

    Jamal Abdul Nasir

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Contributions

Conceptualization and supervision were contributed by RMAK; Methodology, resources, and visualization were described by RMAK and MIH; Software and validation were involved by RF and MIH; Formal Analysis was attributed by MIH and SZ; Investigation was done by SZ and AA; Data Curation was analyzed by RF and SZ; Writing-Original Draft and Preparation did by MIH, RF and SZ; Writing-Review and Editing was responsible by FH, MIH, NHA, and SM; Funding Acquisition was performed by NHA and SM.

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Correspondence to Muhammad Iqbal Hussain.

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Khalil, R.M.A., Hussain, M.I., Zafar, S. et al. Comprehensive analysis of the phase stability, optoelectronic, mechanical, thermodynamic, and vibrational properties for prospective optoelectronic applications of novel combinations of chalcogenides XScTe2 (X = Li, Rb) by employing density functional theory. J Mater Sci 59, 8374–8391 (2024). https://doi.org/10.1007/s10853-024-09677-3

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