First-principles study of ferroelastic twins in halide perovskites
File(s)
Accepted version
Supporting Information
Author(s)
Warwick, Andrew R
Iniguez, Jorge
Haynes, Peter D
Bristowe, Nicholas C
Type
Journal Article
Abstract
We present an ab initio simulation of 90° ferroelastic twins that were recently observed in methylammonium 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 nonpolar 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.
Date Issued
2019-03-21
Date Acceptance
2019-03-10
Citation
Journal of Physical Chemistry Letters, 2019, 10 (6), pp.1416-1421
ISSN
1948-7185
Publisher
American Chemical Society
Start Page
1416
End Page
1421
Journal / Book Title
Journal of Physical Chemistry Letters
Volume
10
Issue
6
Copyright Statement
© 2019 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.9b00202.
Sponsor
Engineering and Physical Sciences Research Council
Engineering and Physical Sciences Research Council
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000463678800039&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/L015579/1
EP/L015579/1
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Atomic, Molecular & Chemical
Chemistry
Science & Technology - Other Topics
Materials Science
Physics
METHYLAMMONIUM LEAD IODIDE
TOTAL-ENERGY CALCULATIONS
FERROELECTRIC DOMAINS
CH3NH3PBI3
BOUNDARIES
EFFICIENCY
DYNAMICS
ORIGINS
Publication Status
Published
Date Publish Online
2019-03-11