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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Autores principales: Fridriksson, Magnus B., Maheshwari, Sudeep, Grozema, Ferdinand C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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.
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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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