First-principles calculations to investigate the elastic, electronic, dynamical, and optical properties of cubic ZrCoAs half-Heusler semiconductor for photovoltaic applications

Publication Type

Journal Article

Name of Author

• Lynet Allan, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• R E. Mapasha, Department of Physics, University of Pretoria, Hatfield, South Africa
• Winfred M. Mulwa, Department of Physics, Faculty of Science, Egerton University,Egerton, Kenya
• Julius M. Mwabora, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Robinson Juma Musembi, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya

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-BurkeErzerhof 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

Grantee Name(s)

Lynet Allan

Type of Grant

DOCTAS (JIRA) – Carnegie Grant

Thematic Area

Energy including Renewables

Funding Statement

The authors gratefully acknowledge the invaluable support of the Partnership for Skills in Applied Sciences, Engineering, and Technology (PASET)-Regional Scholarship Innovation Fund (RSIF), which provided additional funding through the DOCTAS Grant. This grant was made possible through a collaborative partnership between icipe, RCU, and the Carnegie Corporation of New York (CCNY). The authors also express their appreciation to the Center for High-Performance Computing (CHPC) at RSA for providing essential computing resources crucial for the computational simulations and analyses in this research. The University of Pretoria is acknowledged for its support

Recommended Citation

Allan, L., Mapasha, R. E., 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 https://doi.org/10.1016/j.rinma.2024.100558