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A DFT Study of Structural, Electronic, Optical, and Thermoelectric Properties of TMX (TM = Mo and W; X = N, P, and As) Compounds

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Abstract

Structural, electronic, optical, thermoelectric ,and elastic properties of Mo- and W-based group-V compounds, TMX (TM = Mo and W; X = N, P, and As) have been studied by using the full-potential linear augmented plane wave method. Local spin density approximation (LSDA) has been used for exchange–correlation potentials. Pressure-dependent lattice constants and bulk moduli have been obtained using LSDA. Volume optimization, with and without spin-polarization, reveal that the WC-type hexagonal phase (MoN, MoP, and WN) and MoAs and WP in MnP-type orthorhombic phase are energetically stable in a non-magnetic phase. The electronic properties show that all these materials are metallic in nature, while the optical properties showed high reflectivity and low transmission. The thermoelectric properties have also been elaborated, and, as these materials have zero band gap values, they showed high thermal conductivity at high temperatures with low Seebeck and almost constant electrical conductivity. Moreover, the elastic properties of these two phases are surprising with their high bulk and shear moduli. All the materials fall in the category of super-hard materials with ductile and brittle characteristics.

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Acknowledgments

The authors would like to thank Researchers Supporting Project number (RSPD2024R741), King Saud University, Riyadh, Saudi Arabia. The author Y. Saeed would like to thank Higher Education Commission (HEC) of Pakistan for providing grant under NRPU − 15844.

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Researchers supporting the project (RSPD2024R741), King Saud University.

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Authors and Affiliations

  1. Department of Physics, Abbottabad University of Science and Technology, Abbottabad, KPK, Pakistan

    Zeeshan Ali, Ahmad Razzaq, Sardar Mohsin Ali, M. Usman Saeed & Y. Saeed

  2. Department of Plant Production, College of Food & Agriculture Sciences, King Saud University, 11451, Riyadh, Saudi Arabia

    Hosam O. Elansary

  3. Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia

    Ihab Mohamed Moussa & Mohamed A. El-Sheikh

  4. State Key Laboratory of Urban Water Resource and Environment, Shenzhen Key Laboratory of Organic Pollution Prevention and Control, School of Civil and Environmental Engineering, Harbin Institute of Technology Shenzhen, Shenzhen, 518055, People’s Republic of China

    A. U. R. Bacha

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  1. Zeeshan Ali
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Ali, Z., Razzaq, A., Ali, S.M. et al. A DFT Study of Structural, Electronic, Optical, and Thermoelectric Properties of TMX (TM = Mo and W; X = N, P, and As) Compounds. J. Electron. Mater. 53, 3834–3847 (2024). https://doi.org/10.1007/s11664-024-11128-3

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