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Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite

Methyl-ammonium lead iodide perovskite (CH(3)NH(3)PbI(3)) has drawn great attention due to its excellent photovoltaic properties. Because of its loosely compacted structure, the structural, electronic and optical properties of CH(3)NH(3)PbI(3) are sensitive to external modulations. Strain effects on...

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Autores principales: Zhang, Le, Geng, Wei, Tong, Chuan-jia, Chen, Xueguang, Cao, Tengfei, Chen, Mingyang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5958122/
https://www.ncbi.nlm.nih.gov/pubmed/29773812
http://dx.doi.org/10.1038/s41598-018-25772-3
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author Zhang, Le
Geng, Wei
Tong, Chuan-jia
Chen, Xueguang
Cao, Tengfei
Chen, Mingyang
author_facet Zhang, Le
Geng, Wei
Tong, Chuan-jia
Chen, Xueguang
Cao, Tengfei
Chen, Mingyang
author_sort Zhang, Le
collection PubMed
description Methyl-ammonium lead iodide perovskite (CH(3)NH(3)PbI(3)) has drawn great attention due to its excellent photovoltaic properties. Because of its loosely compacted structure, the structural, electronic and optical properties of CH(3)NH(3)PbI(3) are sensitive to external modulations. Strain effects on CH(3)NH(3)PbI(3) are fully investigated by the first principles calculations. The results indicate that the inorganic framework deforms under compression or stretch and the embedded organic CH(3)NH(3)+ molecules rotate correspondingly. A band gap oscillation and a new structural phase in response to the external strain were observed for the first time. These phenomena are explained with the nonlinear structural deformation and phase transition under the external strains. The semi-quantitative relationship between the band gap variation and geometry change under the external strain is obtained. We found that the shift of valence band maximum under the external strain is mostly determined by the most stretched or compressed Pb-I bond of CH(3)NH(3)PbI(3), and the shift of the conduction band minimum under the external strain is likely to be determined by the largest Pb-I-Pb bond angle in the system. These results are important for understanding of strain effects on semiconductors and guiding the experiments to improve the performance of the perovskite solar cells.
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spelling pubmed-59581222018-05-24 Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite Zhang, Le Geng, Wei Tong, Chuan-jia Chen, Xueguang Cao, Tengfei Chen, Mingyang Sci Rep Article Methyl-ammonium lead iodide perovskite (CH(3)NH(3)PbI(3)) has drawn great attention due to its excellent photovoltaic properties. Because of its loosely compacted structure, the structural, electronic and optical properties of CH(3)NH(3)PbI(3) are sensitive to external modulations. Strain effects on CH(3)NH(3)PbI(3) are fully investigated by the first principles calculations. The results indicate that the inorganic framework deforms under compression or stretch and the embedded organic CH(3)NH(3)+ molecules rotate correspondingly. A band gap oscillation and a new structural phase in response to the external strain were observed for the first time. These phenomena are explained with the nonlinear structural deformation and phase transition under the external strains. The semi-quantitative relationship between the band gap variation and geometry change under the external strain is obtained. We found that the shift of valence band maximum under the external strain is mostly determined by the most stretched or compressed Pb-I bond of CH(3)NH(3)PbI(3), and the shift of the conduction band minimum under the external strain is likely to be determined by the largest Pb-I-Pb bond angle in the system. These results are important for understanding of strain effects on semiconductors and guiding the experiments to improve the performance of the perovskite solar cells. Nature Publishing Group UK 2018-05-17 /pmc/articles/PMC5958122/ /pubmed/29773812 http://dx.doi.org/10.1038/s41598-018-25772-3 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Zhang, Le
Geng, Wei
Tong, Chuan-jia
Chen, Xueguang
Cao, Tengfei
Chen, Mingyang
Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
title Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
title_full Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
title_fullStr Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
title_full_unstemmed Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
title_short Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
title_sort strain induced electronic structure variation in methyl-ammonium lead iodide perovskite
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5958122/
https://www.ncbi.nlm.nih.gov/pubmed/29773812
http://dx.doi.org/10.1038/s41598-018-25772-3
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