First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications

Publication Type

Journal Article

Name of Author

Lynet Allan, University of Nairobi (UoN), KenyaFollow
Winfred Mulwa, Egerton University, Kenya
R.E. Mapasha, University of Pretoria, South Africa
Julius M. Mwabora, University of Nairobi, Kenya
Robinson J. Musembi, University of Nairobi, Kenya

Publication Date (Issue Year)

2024

Journal Name

Journal of Molecular Modeling

Abstract

Context

The study investigates the impact of Hubbard U correction and spin-orbit coupling (SOC) on the structural, mechanical, electronic, and optical properties of Ti₂O₃ and SiTiO₃ compounds. The research is motivated by the potential applications of these materials in photovoltaics, with a focus on understanding their properties for such use. The ductility, ionicity, and mechanical stability of both compounds at zero pressure are assessed, indicating their potential as resilient materials. Also, the compounds display high refractive indices and absorption coefficients, indicating their suitability for solar harvesting applications. The predicted bandgaps align primarily with the UV–Vis areas of the electromagnetic spectrum, highlighting their potential in this domain.

Methods

Computational techniques employed in this study are density functional theory (DFT) with and without spin-orbit coupling, as well as DFT+U methods, implemented using the Quantum ESPRESSO (QE) package. The study adopts the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, while employing a plane-wave basis set with an energy cutoff of 50 Ry for wavefunctions and 500 Ry for charge density.

Keywords

Optical properties, Electronic and elastic properties, DFT + U, Spin orbit coupling

Rsif Scholar Name

Lynet Allan

Rsif Scholar Nationality

Kenya

Cohort

Cohort 4

Thematic Area

Energy including Renewables

Africa Host University (AHU)

University of Nairobi (UoN), Kenya

Funding Statement

Open access funding provided by University of Pretoria. The Partnership for Skills in Applied Sciences, Engineering, and Technology (PASET)-Regional Scholarship Innovation Fund provided funding for this project (RSIF). The Center for High-Performance Computing, CHPC, Cape, is acknowledged by the authors as a source of HPC resources.

Recommended Citation

Allan, L., Mulwa, W., Mapasha, R., Mwabora, J. M., & Musembi, R. J. (2024). First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications. Journal of Molecular Modeling, 30 (2), 1-12. https://doi.org/10.1007/s00894-023-05823-x