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Dynamic shortening of disorder potentials in anharmonic halide perovskites

Halide perovskites are semiconductors that exhibit sharp optical absorption edges and small Urbach energies allowing for efficient collection of sunlight in thin-film photovoltaic devices. However, halide perovskites also exhibit large nuclear anharmonic effects and disorder, which is unusual for ef...

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Autores principales: Gehrmann, Christian, Egger, David A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6637182/
https://www.ncbi.nlm.nih.gov/pubmed/31316077
http://dx.doi.org/10.1038/s41467-019-11087-y
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author Gehrmann, Christian
Egger, David A.
author_facet Gehrmann, Christian
Egger, David A.
author_sort Gehrmann, Christian
collection PubMed
description Halide perovskites are semiconductors that exhibit sharp optical absorption edges and small Urbach energies allowing for efficient collection of sunlight in thin-film photovoltaic devices. However, halide perovskites also exhibit large nuclear anharmonic effects and disorder, which is unusual for efficient optoelectronic materials and difficult to rationalize in view of the small Urbach energies that indicate a low amount of disorder. To address this important issue, the disorder potential induced for electronic states by the nuclear dynamics in various paradigmatic halide perovskites is studied with molecular dynamics and density functional theory. We find that the disorder potential is dynamically shortened due to the nuclear motions in the perovskite, such that it is short-range correlated, which is shown to lead to favorable distributions of band edge energies. This dynamic mechanism allows for sharp optical absorption edges and small Urbach energies, which are highly desired properties of any solar absorber material.
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spelling pubmed-66371822019-07-19 Dynamic shortening of disorder potentials in anharmonic halide perovskites Gehrmann, Christian Egger, David A. Nat Commun Article Halide perovskites are semiconductors that exhibit sharp optical absorption edges and small Urbach energies allowing for efficient collection of sunlight in thin-film photovoltaic devices. However, halide perovskites also exhibit large nuclear anharmonic effects and disorder, which is unusual for efficient optoelectronic materials and difficult to rationalize in view of the small Urbach energies that indicate a low amount of disorder. To address this important issue, the disorder potential induced for electronic states by the nuclear dynamics in various paradigmatic halide perovskites is studied with molecular dynamics and density functional theory. We find that the disorder potential is dynamically shortened due to the nuclear motions in the perovskite, such that it is short-range correlated, which is shown to lead to favorable distributions of band edge energies. This dynamic mechanism allows for sharp optical absorption edges and small Urbach energies, which are highly desired properties of any solar absorber material. Nature Publishing Group UK 2019-07-17 /pmc/articles/PMC6637182/ /pubmed/31316077 http://dx.doi.org/10.1038/s41467-019-11087-y Text en © The Author(s) 2019 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
Gehrmann, Christian
Egger, David A.
Dynamic shortening of disorder potentials in anharmonic halide perovskites
title Dynamic shortening of disorder potentials in anharmonic halide perovskites
title_full Dynamic shortening of disorder potentials in anharmonic halide perovskites
title_fullStr Dynamic shortening of disorder potentials in anharmonic halide perovskites
title_full_unstemmed Dynamic shortening of disorder potentials in anharmonic halide perovskites
title_short Dynamic shortening of disorder potentials in anharmonic halide perovskites
title_sort dynamic shortening of disorder potentials in anharmonic halide perovskites
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6637182/
https://www.ncbi.nlm.nih.gov/pubmed/31316077
http://dx.doi.org/10.1038/s41467-019-11087-y
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