Warwick, Andrew R., Íñiguez, Jorge, D. Haynes, Peter, Bristowe, Nicholas C. (2019) First Principles Study of Ferroelastic Twins in Halide Perovskites. Journal of Physical Chemistry Letters, 10 (6). pp. 1416-1421. ISSN 1948-7185. (doi:10.1021/acs.jpclett.9b00202) (KAR id:72938)
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Official URL: http://dx.doi.org/10.1021/acs.jpclett.9b00202 |
Abstract
We present an ab initio simulation of 90° ferroelastic twins that were recently observed in methyl ammonium lead iodide. There are two inequivalent types of 90° walls that we calculate to act as either electron or hole sinks which leads us to propose a mechanism for enhancing charge carrier separation in photovoltaic devices. Despite separating non-polar domains, we show these walls to have a substantial in-plane polarization of ∽ 6 μC cm-2, due in part to flexoelectricity. We suggest this in turn could allow for the photoferroic effect and create efficient pathways for photocurrents within the wall.
Item Type: | Article |
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DOI/Identification number: | 10.1021/acs.jpclett.9b00202 |
Subjects: | Q Science > QD Chemistry |
Divisions: | Divisions > Division of Natural Sciences > Physics and Astronomy |
Depositing User: | Nicholas Bristowe |
Date Deposited: | 12 Mar 2019 12:19 UTC |
Last Modified: | 28 Jul 2022 22:09 UTC |
Resource URI: | https://kar.kent.ac.uk/id/eprint/72938 (The current URI for this page, for reference purposes) |
Bristowe, Nicholas C.: | ![]() |
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