Ab initio study of K3Cu3P2 material for photovoltaic applications.

Publication Type

Journal Article

Name of Author

Mwende Mbilo, University of Nairobi (UoN), KenyaFollow
George S. Manyali, Kaimosi Friends University College,Kenya
Robinson Juma Musembi, University of Nairobi (UoN), Kenya

Publication Date (Issue Year)

2022

Journal Name

Computational Condensed Matter

Abstract

Search for efficient materials for application in the fields of optoelectronics and photovoltaics are some of the most active areas of research across the world. The potential of compounds such as KCuP is not yet fully realized. The ab initio studies based on density functional theory (DFT) to investigate the structural, electronic, elastic, and optical properties of KCuP have been performed. Ground state properties have been computed in three different scenarios, i.e: with spin–orbit coupling (SOC), without spin–orbit coupling, and with the Hubbard U parameter. Direct electronic bandgaps of 1.338 eV, 1.323 eV, and 1.673 eV has been obtained for KCuP without SOC, KCuP with SOC and KCuP with Hubbard U, respectively. In all the cases, Cu-d orbitals have been observed to be dominant at the top of the valence band. The effect of SOC on the KCuP computed lattice constant, and bandgap has been found to be insignificant. The mechanical stability test revealed that KCuP is mechanically stable at zero pressure. The optical band gap has been found to increase by 0.635 eV when Hubbard U is taken into consideration. Generally, the inclusion of the Hubbard U parameter in density functional theory improves the predictions of the bandgap and optical properties.

Keywords

Ab initio, KCuP material, photovoltaic

Rsif Scholar Name

Mwende Mbilo

Rsif Scholar Nationality

Kenya

Cohort

Cohort 2

Thematic Area

Energy including Renewables

Africa Host University (AHU)

University of Nairobi (UoN), Kenya

Funding Statement

Partnership for Skills in Applied Sciences, Engineering and Technology (PASET) - Regional Scholarship Innovation Fund (RSIF) for the Funding Opportunity, the International Programme in Physical Sciences, IPPS Sweden for seed grant for computing resources, Center for High-Performance Computing for cluster and software resources, and the Kenya Education Network Trust for funding and Masinde Muliro University of Science and Technology

Recommended Citation

Mbilo, M., Manyali, G. S., & Musembi, R. J. (2022). Ab initio study of K3Cu3P2 material for photovoltaic applications.. Computational Condensed Matter, 32 https://doi.org/10.1016/j.cocom.2022.e00726