Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

The structural, electronic, optical, and mechanical characteristics of the cubic inorganic perovskites XZrO 3 (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 a...

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Veröffentlicht in:RSC advances Jg. 12; H. 42; S. 27517 - 27524
Hauptverfasser: Shahzad, Muhammad Khuram, Mujtaba, Syed Taqveem, Hussain, Shoukat, Rehman, Jalil Ur, Farooq, Muhammad Umair, Khan, Muhammad Aslam, Tahir, Muhammad Bilal, Mahmood, Muhammad Ali
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Cambridge Royal Society of Chemistry 22.09.2022
Schlagworte:
Density functional theory
Ductile-brittle transition
Energy gap
Lattice parameters
Light emitting diodes
Mechanical properties
Optical properties
Perovskites
Photovoltaic cells
Plane waves
Solar cells
Zirconium
ISSN:2046-2069, 2046-2069
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Zusammenfassung:The structural, electronic, optical, and mechanical characteristics of the cubic inorganic perovskites XZrO 3 (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 RbZrO 3 and KZrO 3 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 RbZrO 3 and KZrO 3 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 RbZrO 3 and KZrO 3 present them as favorable materials for solar cell and LED applications. The structural, electronic, optical, and mechanical characteristics of cubic inorganic perovskites XZrO 3 (X = Rb and K) were studied using the Cambridge serial total energy package-based DFT.
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ISSN:2046-2069
2046-2069
DOI:10.1039/d2ra03218j