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Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations

Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of [Formula: see text] perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family o...

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Autores principales: Al-Shami, Ahmed, Sibari, Anass, El Kenz, Abdallah, Benyoussef, Abdelilah, El Moutaouakil, Amine, Mounkachi, Omar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9656733/
https://www.ncbi.nlm.nih.gov/pubmed/36362343
http://dx.doi.org/10.3390/ijms232113556
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author Al-Shami, Ahmed
Sibari, Anass
El Kenz, Abdallah
Benyoussef, Abdelilah
El Moutaouakil, Amine
Mounkachi, Omar
author_facet Al-Shami, Ahmed
Sibari, Anass
El Kenz, Abdallah
Benyoussef, Abdelilah
El Moutaouakil, Amine
Mounkachi, Omar
author_sort Al-Shami, Ahmed
collection PubMed
description Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of [Formula: see text] perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family of materials. In this study, we propose to investigate the prospects of cation-substitution within the A-site of the [Formula: see text] perovskite by selecting nine substituting organic and inorganic cations to enhance the stability of the material. The tolerance and the octahedral factors are calculated and reported as two of the most critical geometrical features, in order to assess which perovskite compounds can be experimentally designed. Our results showed an improvement in the thermal stability of the organic cation substitutions in contrast to the inorganic cations, with an increase in the power conversion efficiency of the Hydroxyl-ammonium (NH(3)OH) substitute to η = 25.84%.
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spelling pubmed-96567332022-11-15 Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations Al-Shami, Ahmed Sibari, Anass El Kenz, Abdallah Benyoussef, Abdelilah El Moutaouakil, Amine Mounkachi, Omar Int J Mol Sci Article Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of [Formula: see text] perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family of materials. In this study, we propose to investigate the prospects of cation-substitution within the A-site of the [Formula: see text] perovskite by selecting nine substituting organic and inorganic cations to enhance the stability of the material. The tolerance and the octahedral factors are calculated and reported as two of the most critical geometrical features, in order to assess which perovskite compounds can be experimentally designed. Our results showed an improvement in the thermal stability of the organic cation substitutions in contrast to the inorganic cations, with an increase in the power conversion efficiency of the Hydroxyl-ammonium (NH(3)OH) substitute to η = 25.84%. MDPI 2022-11-04 /pmc/articles/PMC9656733/ /pubmed/36362343 http://dx.doi.org/10.3390/ijms232113556 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Al-Shami, Ahmed
Sibari, Anass
El Kenz, Abdallah
Benyoussef, Abdelilah
El Moutaouakil, Amine
Mounkachi, Omar
Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations
title Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations
title_full Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations
title_fullStr Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations
title_full_unstemmed Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations
title_short Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A(i)]PbI(3) Perovskites for Solar Cells: First-Principles Calculations
title_sort improved power conversion efficiency with tunable electronic structures of the cation-engineered [a(i)]pbi(3) perovskites for solar cells: first-principles calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9656733/
https://www.ncbi.nlm.nih.gov/pubmed/36362343
http://dx.doi.org/10.3390/ijms232113556
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