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First Principles Study of Ferroelastic Twins in Halide Perovskites

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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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
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: (The current URI for this page, for reference purposes)
Bristowe, Nicholas C.:
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