First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications
Publication Type
Journal Article
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
Thematic Area
Energy including Renewables
Africa Host University (AHU)
University of Nairobi (UoN), Kenya
Recommended Citation
Allan, L. (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