Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
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Published version
Author(s)
Frost, JM
Butler, KT
Walsh, A
Type
Journal Article
Abstract
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab initio molecular dynamics. We investigate the temperature and static electric field dependence of the equilibrium ferroelectric (molecular) domain structure and resulting polarisability. A rich domain structure of twinned molecular dipoles is observed, strongly varying as a function of temperature and applied electric field. We propose that the internal electrical fields associated with microscopic polarisation domains contribute to hysteretic anomalies in the current-voltage response of hybrid organic-inorganic perovskite solar cells due to variations in electron-hole recombination in the bulk.
Date Issued
2014-07-21
Date Acceptance
2014-07-03
Citation
APL Materials, 2014, 2 (8)
ISSN
2166-532X
Publisher
AIP Publishing
Journal / Book Title
APL Materials
Volume
2
Issue
8
Copyright Statement
© 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
License URL
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
CRYSTAL STABILITY
HIGH-PERFORMANCE
CH3NH3PBX3 X=CL
BR
Publication Status
Published
Article Number
081506