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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Abstract	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.
AbstractList	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 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. 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. 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.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.
Author	Mujtaba, Syed Taqveem Khan, Muhammad Aslam Farooq, Muhammad Umair Hussain, Shoukat Rehman, Jalil Ur Mahmood, Muhammad Ali Tahir, Muhammad Bilal Shahzad, Muhammad Khuram
AuthorAffiliation	Khwaja Fareed University of Engineering and Information Technology The Islamia University of Bahawalpur Faisalabad Campus Center of Theoretical and Computational Research Department of Computing and Electronic Engineering Institute of Physics Riphah International University Atlantic Technological University Sligo Centre for Mathematical Modeling and Intelligent Systems for Health and Environment (MISHE) Department of Physics
AuthorAffiliation_xml	– name: Riphah International University – name: Khwaja Fareed University of Engineering and Information Technology – name: Atlantic Technological University Sligo – name: Center of Theoretical and Computational Research – name: Department of Physics – name: The Islamia University of Bahawalpur – name: Institute of Physics – name: Centre for Mathematical Modeling and Intelligent Systems for Health and Environment (MISHE) – name: Faisalabad Campus – name: Department of Computing and Electronic Engineering
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Snippet	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... The structural, electronic, optical, and mechanical characteristics of the cubic inorganic perovskites XZrO3 (X = Rb and K) based on Rb and K were studied...
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SubjectTerms	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
Title	Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study
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