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Title: Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

Abstract

We report a model describing the molecular orientation disorder in CH{sub 3}NH{sub 3}PbI{sub 3}, 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.

Authors:
; ;  [1]
  1. Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)
Publication Date:
OSTI Identifier:
22303736
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 2; Journal Issue: 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DIPOLES; DOMAIN STRUCTURE; ELECTRIC FIELDS; ELECTRIC POTENTIAL; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; HAMILTONIANS; HYBRIDIZATION; HYSTERESIS; MOLECULAR DYNAMICS METHOD; PEROVSKITE; POLARIZABILITY; POLARIZATION; SOLAR CELLS; TEMPERATURE DEPENDENCE

Citation Formats

Frost, Jarvist M., Butler, Keith T., and Walsh, Aron, E-mail: a.walsh@bath.ac.uk. Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells. United States: N. p., 2014. Web. doi:10.1063/1.4890246.
Frost, Jarvist M., Butler, Keith T., & Walsh, Aron, E-mail: a.walsh@bath.ac.uk. Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells. United States. doi:10.1063/1.4890246.
Frost, Jarvist M., Butler, Keith T., and Walsh, Aron, E-mail: a.walsh@bath.ac.uk. Fri . "Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells". United States. doi:10.1063/1.4890246.
@article{osti_22303736,
title = {Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells},
author = {Frost, Jarvist M. and Butler, Keith T. and Walsh, Aron, E-mail: a.walsh@bath.ac.uk},
abstractNote = {We report a model describing the molecular orientation disorder in CH{sub 3}NH{sub 3}PbI{sub 3}, 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.},
doi = {10.1063/1.4890246},
journal = {APL Materials},
number = 8,
volume = 2,
place = {United States},
year = {Fri Aug 01 00:00:00 EDT 2014},
month = {Fri Aug 01 00:00:00 EDT 2014}
}