Analysis of Na2CuP ternary semiconductor compound for optoelectronic application by first-principles methods using GGA and mGGA functionals

Publication Type

Journal Article

Name of Author

• Robinson Juma Musembi, University of Nairobi, Nairobi, Kenya
• Mwende Mbilo, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Martin Nyamunga, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• John Kachila, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya

Publication Date (Issue Year)

2024

Journal Name

Computational Condensed Matter

Abstract

An ab initio study of Zintl Na2CuP ternary semiconductor compounds was carried out by applying first-principles methods to calculate the structural, electronic, elastic, mechanical, and optical properties using generalised gradient approximation (GGA) and metaGGA exchange-correlation functionals. The bandgap was determined to be 0.7523 eV and 0.7848 eV using GGA with Wu-Cohen and Perdew-Burke-Ernzerhof (PBE) functionals, respectively. The bandgap was re-approximated using the more accurate metaGGA functionals as 1.078 eV and 1.084 eV using the Tran-Blaha modified Becke Johnson exchange and correlation functional (TB-mBJ) and the strongly constrained and appropriately normed (SCAN) functional, respectively. The projected density of states using the GGA revealed that the conduction band formation was mainly by Cu 2p, P 2p, and Na 2s orbitals with the rest of the orbitals making a minor contribution. In contrast, the valence band formation was mainly formed by Cu 3d and P 2p, with the rest of the orbital playing a minor role in the formation. The material was found to be mechanically brittle with a covalent bond, which is a characteristic of Zintl-phased materials. The Na2CuP material was also observed to have a strong absorption coefficient between 1.15 eV and 15 eV, a characteristic suitable for photovoltaic applications.

Keywords

DFT, metaGGA, Ternary compounds, Zintl phase, Optoelectronics

Grantee Name(s)

Mwende Mbilo

Project Title

Self-cleaning solar module for enhanced electrical output

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

The authors acknowledge RSIF grant number RSIF_RA_015 for support, the International Science Programme for Computational Seed Grant through the KEN02 grant, and the Centre for High-Performance Computing CHPC-RSA for computing resources. MM acknowledge the Partnership for Skills in Applied Sciences, Engineering and Technology (PASET) - Regional Scholarship Innovation Fund (RSIF) for the Funding opportunity, and the L’Oréal-UNESCO For Women in Science Sub-Saharan Africa Young Talents Programme for endowment award.

Recommended Citation

Musembi, R. J., Mbilo, M., Nyamunga, M., & Kachila, J. (2024). Analysis of Na2CuP ternary semiconductor compound for optoelectronic application by first-principles methods using GGA and mGGA functionals. Computational Condensed Matter https://doi.org/10.1016/j.cocom.2024.e00927