Publication Type
Journal Article
Publication Date (Issue Year)
2024
Journal Name
Results in Materials
Abstract
The electronic, mechanical, elastic, dynamical, and optical properties of the ZrCoAs half-Heusler compound have been systematically investigated using the plane wave self-consistent field approach with the Perdew-Burke-Erzerhof generalized gradient approximation (GGA-PBE) exchange-correlation functional. The study includes examinations with and without spin orbit coupling (SOC) effects. Results indicate a decrease in the Kohn-Sham band gap with the inclusion of SOC effects. Electronic bandgap formation was attributed to Co 3d, Zr 3d, and As 2p for the conduction band, and Co 3d and As 2p for the valence band without SOC effects. With SOC, Co 5d, Zr 8d, and As 3p dominated the conduction band, while Co 3d and As 3p dominated the valence band. The lattice constant showed a 0. 063% decrease with the SOC effects, which is better aligned with the experimental observations. ZrCoAs demonstrated ductility, mechanical stability, and dynamical stability. The optical properties were found to be excellent for photovoltaic applications, suggesting its potential in solar energy conversion technology. This study provides valuable information on ZrCoAs and presents opportunities for its use in solar cells, optoelectronic devices, and thermoelectric applications. The material's versatility and suitability for practical applications make it a promising candidate for further exploration in renewable energy research.
Keywords
Cubic ZrCoAs Half-Heusler semiconductor Photovoltaic Elastic properties Electronic properties Dynamical properties Optical properties
Rsif Scholar Name
Lynet Allan
Thematic Area
Energy including Renewables
Africa Host University (AHU)
University of Nairobi (UoN), Kenya
Recommended Citation
Allan, L., Mapasha, R., Mulwa, W. M., Mwabora, J. M., & Musembi, R. J. (2024). First-principles calculations to investigate the elastic, electronic, dynamical, and optical properties of cubic ZrCoAs half-Heusler semiconductor for photovoltaic applications. Results in Materials, 22, 100558. https://doi.org/10.1016/J.RINMA.2024.100558