Structural Dynamics of Two-Dimensional Ruddlesden–Popper Perovskites: A Computational Study
[Image: see text] Recently two-dimensional (2D) hybrid organic–inorganic perovskites have attracted a lot of interest as more stable analogues of their three-dimensional counterparts for optoelectronic applications. However, a thorough understanding of the effect that this reduced dimensionality has...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7552078/ https://www.ncbi.nlm.nih.gov/pubmed/33072237 http://dx.doi.org/10.1021/acs.jpcc.0c05225 |
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author | Fridriksson, Magnus B. Maheshwari, Sudeep Grozema, Ferdinand C. |
author_facet | Fridriksson, Magnus B. Maheshwari, Sudeep Grozema, Ferdinand C. |
author_sort | Fridriksson, Magnus B. |
collection | PubMed |
description | [Image: see text] Recently two-dimensional (2D) hybrid organic–inorganic perovskites have attracted a lot of interest as more stable analogues of their three-dimensional counterparts for optoelectronic applications. However, a thorough understanding of the effect that this reduced dimensionality has on dynamical and structural behavior of individual parts of the perovskite is currently lacking. We have used molecular dynamics simulations to investigate the structure and dynamics of 2D Ruddlesden–Popper perovskite with the general formula BA(2)MA(n–1)Pb(n)I(3n+1), where BA is butylammonium, MA is methylammonium, and n is the number of lead–iodide layers. We discuss the dynamic behavior of both the inorganic and the organic part and compare between the different 2D structures. We show that the rigidness of the inorganic layer markedly increases with the number of lead–iodide layers and that low-temperature structural phase changes accompanied by tilting of the octahedra occurs in some but not all structures. Furthermore, the dynamic behavior of the MA ion is significantly affected by the number of inorganic layers, involving changes both in the reorientation times and in the occurrence of specific preferred orientations. |
format | Online Article Text |
id | pubmed-7552078 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-75520782020-10-14 Structural Dynamics of Two-Dimensional Ruddlesden–Popper Perovskites: A Computational Study Fridriksson, Magnus B. Maheshwari, Sudeep Grozema, Ferdinand C. J Phys Chem C Nanomater Interfaces [Image: see text] Recently two-dimensional (2D) hybrid organic–inorganic perovskites have attracted a lot of interest as more stable analogues of their three-dimensional counterparts for optoelectronic applications. However, a thorough understanding of the effect that this reduced dimensionality has on dynamical and structural behavior of individual parts of the perovskite is currently lacking. We have used molecular dynamics simulations to investigate the structure and dynamics of 2D Ruddlesden–Popper perovskite with the general formula BA(2)MA(n–1)Pb(n)I(3n+1), where BA is butylammonium, MA is methylammonium, and n is the number of lead–iodide layers. We discuss the dynamic behavior of both the inorganic and the organic part and compare between the different 2D structures. We show that the rigidness of the inorganic layer markedly increases with the number of lead–iodide layers and that low-temperature structural phase changes accompanied by tilting of the octahedra occurs in some but not all structures. Furthermore, the dynamic behavior of the MA ion is significantly affected by the number of inorganic layers, involving changes both in the reorientation times and in the occurrence of specific preferred orientations. American Chemical Society 2020-09-15 2020-10-08 /pmc/articles/PMC7552078/ /pubmed/33072237 http://dx.doi.org/10.1021/acs.jpcc.0c05225 Text en This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes. |
spellingShingle | Fridriksson, Magnus B. Maheshwari, Sudeep Grozema, Ferdinand C. Structural Dynamics of Two-Dimensional Ruddlesden–Popper Perovskites: A Computational Study |
title | Structural Dynamics of Two-Dimensional Ruddlesden–Popper
Perovskites: A Computational Study |
title_full | Structural Dynamics of Two-Dimensional Ruddlesden–Popper
Perovskites: A Computational Study |
title_fullStr | Structural Dynamics of Two-Dimensional Ruddlesden–Popper
Perovskites: A Computational Study |
title_full_unstemmed | Structural Dynamics of Two-Dimensional Ruddlesden–Popper
Perovskites: A Computational Study |
title_short | Structural Dynamics of Two-Dimensional Ruddlesden–Popper
Perovskites: A Computational Study |
title_sort | structural dynamics of two-dimensional ruddlesden–popper
perovskites: a computational study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7552078/ https://www.ncbi.nlm.nih.gov/pubmed/33072237 http://dx.doi.org/10.1021/acs.jpcc.0c05225 |
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