Ab initio study of K3Cu3P2 material for photovoltaic applications
Publication Type
Journal Article
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 K3Cu3P2 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 K3Cu3P2 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 K3Cu3P2 without SOC, K3Cu3P2 with SOC and K3Cu3P2 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 K3Cu3P2 computed lattice constant, and bandgap has been found to be insignificant. The mechanical stability test revealed that K3Cu3P2 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
DFT + U, Bandgap, Optical properties, Elastic properties, Spin orbit coupling
Grantee Name(s)
Mwende Mbilo
Project Title
Research and Development of Photovoltaics based on Lead-Free Perovskite Solar Cell Technology
Type of Grant
Research Award
Thematic Area
Energy including Renewables
Funding Statement
The authors acknowledge the 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 Grant No. MMU/URF/2022/1-026.
Recommended Citation
Mbilo, M., Manyali, G. S., & Musembi, R. J. (2022). Ab initio study of K3Cu3P2 material for photovoltaic applications. Computational Condensed Matter https://doi.org/10.1016/j.cocom.2022.e00726