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First principle study of ATiO[Formula: see text] (A=Ti,Sr) materials for photovoltaic applications.
Allan, Lynet; Mulwa, Winfred M; Mapasha, R E; Mwabora, Julius M; Musembi, Robinson J.
Afiliación
  • Allan L; Department of Physics, Faculty of Science and Technology, University of Nairobi, P.O.Box 30197-00100, Nairobi, Kenya. allanlynet254@gmail.com.
  • Mulwa WM; Department of Physics, Egerton University, P.O Box 536-20115, Egerton, Kenya.
  • Mapasha RE; Department of Physics, University of Pretoria, Private Bag x 20, Hatfield, Republic of South Africa.
  • Mwabora JM; Department of Physics, Faculty of Science and Technology, University of Nairobi, P.O.Box 30197-00100, Nairobi, Kenya.
  • Musembi RJ; Department of Physics, Faculty of Science and Technology, University of Nairobi, P.O.Box 30197-00100, Nairobi, Kenya.
J Mol Model ; 30(2): 32, 2024 Jan 10.
Article en En | MEDLINE | ID: mdl-38197994
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 Ti[Formula see text]O[Formula see text] and SrTiO[Formula see text] 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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Kenia Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Kenia Pais de publicación: Alemania