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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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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%. |
format | Online Article Text |
id | pubmed-9656733 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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