ABSTRACT
Perovskites are the key enabler materials for the solar cell applications in the achievement of high performance and low production costs. In this article, the structural, mechanical, electronic, and optical properties of rubidium-based cubic nature perovskite LiHfO3 and LiZnO3 are investigated. These properties are investigated using density-functional theory with the aid of CASTEP software by introducing ultrasoft pseudo-potential plane-wave (USPPPW) and GG-approximation-PB-Ernzerhof exchange-correlation functionals. It is investigated that the proposed compounds exhibit stable cubic phase and meet the criteria of mechanical stability by the estimated elastic properties. Also, according to Pugh's criterion, it is noted that LiHfO3 is ductile and LiZnO3 is brittle. Furthermore, the electronic band structure investigation of LiHfO3 and LiZnO3 shows that they have indirect bandgap (BG). Moreover, the BG analysis of the proposed materials shows that these are easily accessible. Also, the results for partial density of states (DOS) and total DOS confirm the degree of a localized electron in the distinct band. In addition, the optical transitions in the compounds are examined by fitting the damping ratio for the notional dielectric functions scaling to the appropriate peaks. At absolute zero temperature, the materials are observed as semiconductors. Therefore, it is evident from the analysis that the proposed compounds are excellent candidates for solar cells and protective rays applications.
ABSTRACT
The structural, electronic, optical, and mechanical characteristics of the cubic inorganic perovskites XZrO3 (X = Rb and K) based on Rb and K were studied using Cambridge Serial Total Energy Package (CASTEP)-based density functional theory (DFT) via the ultrasoft pseudo-potential (USP) plane wave and generalized gradient approximation (GGA)-Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. The measured lattice parameters are 3.55 Å and 4.23 Å, and the band gaps of RbZrO3 and KZrO3 are 3.57 eV and 3.78 eV, respectively. Our results indicate that the compounds have indirect and wide bandgaps, making them useful for improving conductivity. It is observed that the compounds have anisotropic, ductile, and brittle natures. The anisotropic factor values of RbZrO3 and KZrO3 are 0.67067 and 0.87224, and their Poisson's ratios are 0.27356 and 0.25853, respectively. In terms of optical properties, they exhibited high optical absorption and conductivity and were active in the visible region for solar cell applications. These results indicate that they could be highly useful for light-emitting diodes (LEDs) and other reflection purposes owing to their indirect bandgap. The results of our investigation of RbZrO3 and KZrO3 present them as favorable materials for solar cell and LED applications.
