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Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study

Perovskite materials are considered the gateway of various physical applications to meet the production and consumption of energy and medical fields. Density Functional Theory (DFT) becomes the most important field in the modern era to investigate perovskite materials for various physical properties...

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Autores principales: Shahzad, Muhammad Khuram, Farooq, Muhammad Umair, Laghari, Rashid Ali, Khan, Muhammad Aslam, Tahir, Muhammad Bilal, Azeem, Waqar, Mahmood Ali, Muhammad, Tirth, Vineet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10393743/
https://www.ncbi.nlm.nih.gov/pubmed/37539244
http://dx.doi.org/10.1016/j.heliyon.2023.e18407
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author Shahzad, Muhammad Khuram
Farooq, Muhammad Umair
Laghari, Rashid Ali
Khan, Muhammad Aslam
Tahir, Muhammad Bilal
Azeem, Waqar
Mahmood Ali, Muhammad
Tirth, Vineet
author_facet Shahzad, Muhammad Khuram
Farooq, Muhammad Umair
Laghari, Rashid Ali
Khan, Muhammad Aslam
Tahir, Muhammad Bilal
Azeem, Waqar
Mahmood Ali, Muhammad
Tirth, Vineet
author_sort Shahzad, Muhammad Khuram
collection PubMed
description Perovskite materials are considered the gateway of various physical applications to meet the production and consumption of energy and medical fields. Density Functional Theory (DFT) becomes the most important field in the modern era to investigate perovskite materials for various physical properties. DFT nowadays is used to explore the perovskite materials for a lot of applications like photocatalytic, optoelectronic, and photovoltaics. We discussed radium based cubic hydrides RbRaX(3) (while X = F & Cl) perovskite material's electrical, optical, elastic, & physical characteristics with the help of DFT-based CASTEP code with PBE exchange-correlation efficient of GGA. The RbRaF(3) & RbRaCl(3) have three-dimensional nature by means of space group 221 (Pm3 m). According to electronic characteristics, the direct bandgap of RbRaF(3) RbRaCl(3) are 3.18eV and 2.209eV, respectively. Both compounds are brittle in nature via Poisson's ratio & Pugh's criteria. Thus, our novel RbRaX(3) (X = F and Cl) compounds have excellent applications for solar cell and medical areas.
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spelling pubmed-103937432023-08-03 Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study Shahzad, Muhammad Khuram Farooq, Muhammad Umair Laghari, Rashid Ali Khan, Muhammad Aslam Tahir, Muhammad Bilal Azeem, Waqar Mahmood Ali, Muhammad Tirth, Vineet Heliyon Research Article Perovskite materials are considered the gateway of various physical applications to meet the production and consumption of energy and medical fields. Density Functional Theory (DFT) becomes the most important field in the modern era to investigate perovskite materials for various physical properties. DFT nowadays is used to explore the perovskite materials for a lot of applications like photocatalytic, optoelectronic, and photovoltaics. We discussed radium based cubic hydrides RbRaX(3) (while X = F & Cl) perovskite material's electrical, optical, elastic, & physical characteristics with the help of DFT-based CASTEP code with PBE exchange-correlation efficient of GGA. The RbRaF(3) & RbRaCl(3) have three-dimensional nature by means of space group 221 (Pm3 m). According to electronic characteristics, the direct bandgap of RbRaF(3) RbRaCl(3) are 3.18eV and 2.209eV, respectively. Both compounds are brittle in nature via Poisson's ratio & Pugh's criteria. Thus, our novel RbRaX(3) (X = F and Cl) compounds have excellent applications for solar cell and medical areas. Elsevier 2023-07-17 /pmc/articles/PMC10393743/ /pubmed/37539244 http://dx.doi.org/10.1016/j.heliyon.2023.e18407 Text en © 2023 The Authors https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Research Article
Shahzad, Muhammad Khuram
Farooq, Muhammad Umair
Laghari, Rashid Ali
Khan, Muhammad Aslam
Tahir, Muhammad Bilal
Azeem, Waqar
Mahmood Ali, Muhammad
Tirth, Vineet
Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study
title Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study
title_full Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study
title_fullStr Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study
title_full_unstemmed Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study
title_short Investigation of structural, electronic, mechanical, & optical characteristics of Ra based-cubic hydrides RbRaX(3) (X= F and cl) perovskite materials for solar cell applications: First principle study
title_sort investigation of structural, electronic, mechanical, & optical characteristics of ra based-cubic hydrides rbrax(3) (x= f and cl) perovskite materials for solar cell applications: first principle study
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10393743/
https://www.ncbi.nlm.nih.gov/pubmed/37539244
http://dx.doi.org/10.1016/j.heliyon.2023.e18407
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