Publication Type

Journal Article

Publication Date (Issue Year)

2024

Journal Name

Journal of Molecular Modeling

Abstract

The study investigates the impact of Hubbard U correction and spin-orbit coupling (SOC) on the structural, mechanical, electronic, and optical properties of  and  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.

Keywords

Optical properties, Electronic and elastic properties, DFT + U, Spin orbit coupling, ATiO3 (A=Ti, Sr)

Grantee Name(s)

Lynet Allan

Project Title

Self-cleaning solar module for enhanced electrical output

Type of Grant

Research Award

Thematic Area

Energy including Renewables

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.

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