Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

J.M. Frost, K.T. Butler, A. Walsh

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385 Citations (Scopus)
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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.

Original languageEnglish
Article number081506
JournalAPL Materials
Volume2
Issue number8
DOIs
Publication statusPublished - Aug 2014

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