Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations
Perovskite materials are the well-known of solar cell applications and have excellent characteristics to study and explain the photocatalytic research. Exchange generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof-PBE correlation functionals and density functional theory (DFT)-based C...
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| Language: | English |
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Elsevier
2024-01-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023110267 |
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| author | Waqar Azeem Muhammad Khuram Shahzad Yew Hoong Wong |
| author_facet | Waqar Azeem Muhammad Khuram Shahzad Yew Hoong Wong |
| author_sort | Waqar Azeem |
| collection | DOAJ |
| description | Perovskite materials are the well-known of solar cell applications and have excellent characteristics to study and explain the photocatalytic research. Exchange generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof-PBE correlation functionals and density functional theory (DFT)-based Cambridge Serial Total Energy Package (CASTEP) software are used to inspect the structural, electrical, mechanical, and the optical aspects of Zinc-based cubic perovskite RbZnO3. The compound is found to be in a stable cubic phase according to our study. The predicted elastic characteristics also satisfy the mechanical criterion for stability. Pugh's criterion indicates that RbZnO3 is brittle. The examination shows that the electronic band structure, RbZnO3 possesses an indirect bandgap (BG) that has 4.23eV. Findings of BG analysis agree with currently available evidence. Total and partial density of states (DOS) are used in the confirmation of degree of a localized electrons in special band. Optical transitions in compound are evaluated by adjusting damping ratio for the appropriate peaks of the notional dielectric functions. On one hand, the material is a semiconductor at absolute zero. On the other hand, the dielectric function's fictitious element dispersion illustrates the wide range of values for energy transparency. This substance might therefore be used in a solar cell to capture ultraviolet light. |
| first_indexed | 2024-03-08T09:03:04Z |
| format | Article |
| id | doaj.art-f62eb6b0c5214075b191a67bd7fe9dff |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-03-08T09:03:04Z |
| publishDate | 2024-01-01 |
| publisher | Elsevier |
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| series | Heliyon |
| spelling | doaj.art-f62eb6b0c5214075b191a67bd7fe9dff2024-02-01T06:33:40ZengElsevierHeliyon2405-84402024-01-01101e23818Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculationsWaqar Azeem0Muhammad Khuram Shahzad1Yew Hoong Wong2Faculty of Resilience, Rabdan Academy, Abu Dhabi, United Arab Emirates; Corresponding author. Faculty of Resilience, Rabdan Academy, Abu Dhabi, United Arab Emirates.Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan; Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan; Corresponding author. Department of Physics, Office no. 2, Khwaja Fareed University of ngineering and Information Technology, Rahim Yar Khan, Pakistan.Department of Mechanical Engineering, Faculty of Engineering, University of Malaya, 50603, Kuala Lumpur, MalaysiaPerovskite materials are the well-known of solar cell applications and have excellent characteristics to study and explain the photocatalytic research. Exchange generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof-PBE correlation functionals and density functional theory (DFT)-based Cambridge Serial Total Energy Package (CASTEP) software are used to inspect the structural, electrical, mechanical, and the optical aspects of Zinc-based cubic perovskite RbZnO3. The compound is found to be in a stable cubic phase according to our study. The predicted elastic characteristics also satisfy the mechanical criterion for stability. Pugh's criterion indicates that RbZnO3 is brittle. The examination shows that the electronic band structure, RbZnO3 possesses an indirect bandgap (BG) that has 4.23eV. Findings of BG analysis agree with currently available evidence. Total and partial density of states (DOS) are used in the confirmation of degree of a localized electrons in special band. Optical transitions in compound are evaluated by adjusting damping ratio for the appropriate peaks of the notional dielectric functions. On one hand, the material is a semiconductor at absolute zero. On the other hand, the dielectric function's fictitious element dispersion illustrates the wide range of values for energy transparency. This substance might therefore be used in a solar cell to capture ultraviolet light.http://www.sciencedirect.com/science/article/pii/S2405844023110267Perovskite materialsWide bandgapElectronic propertiesElastic constantsPhotovoltaic solar cell |
| spellingShingle | Waqar Azeem Muhammad Khuram Shahzad Yew Hoong Wong Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations Heliyon Perovskite materials Wide bandgap Electronic properties Elastic constants Photovoltaic solar cell |
| title | Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations |
| title_full | Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations |
| title_fullStr | Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations |
| title_full_unstemmed | Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations |
| title_short | Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations |
| title_sort | rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications a first principle calculations |
| topic | Perovskite materials Wide bandgap Electronic properties Elastic constants Photovoltaic solar cell |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023110267 |
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