1. First-principles study of structural, mechanical, optical, and electronic properties of double perovskite RbBa2Ti3O10 material for photocatalytic applications.
- Author
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Hussain, Shoukat, Rehman, Jalil Ur, Tahir, M. Bilal, and Hussain, Abid
- Abstract
First-principles computations are used to investigate the structural, stability, mechanical, optical, thermal, and electronic characteristics of perovskite material. A novel RbBa 2 Ti 3 O 10 perovskite material is studied by using the generalized gradient approximation (GGA) suggested by Perdew, Burke, and Ernzerhof (PBE) approach in the CASTEP code. According to findings, the compound structure is tetragonal in nature with a space group of 123 (p4/mmm), a lattice parameter, and a volume. RbBa 2 Ti 3 O 10 exhibits indirect bandgap semiconductor behavior, according to its electronic characteristics. The Kramer-Kroning (KK) relations are used for determining optical properties to observe light-matter interaction. Perovskites' mechanical attributes, including their ductility, compressibility, elastic anisotropy, modulus, and mechanical index, were assessed and assigned. The thermal properties of the compound are examined, including its density, minimum thermal conductivity, melting temperature, and Debye temperature. Our investigation shows that RbBa 2 Ti 3 O 10 has potential use in photocatalytic applications. • The compound structure is tetragonal with a space group of 123 (p4/mmm). • RbBa 2 Ti 3 O 10 exhibits indirect bandgap (1.66 eV) semiconductor behavior. • Perovskites' mechanical attributes, like compressibility, anisotropy, modulus, and mechanical index, were assessed. • The thermal properties are examined, including its minimum thermal conductivity, melting temperature, and Debye temperature. • RbBa 2 Ti 3 O 10 has potential use in photocatalytic applications to separate water for H 2 and O 2 production. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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