Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

Journal Article · Fri Aug 01 00:00:00 EDT 2014 · APL Materials

DOI:https://doi.org/10.1063/1.4890246· OSTI ID:22303736

Frost, Jarvist M.; Butler, Keith T.; Walsh, Aron ^[1]

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1. Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)

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.

• OSTI ID: 22303736
• Journal Information: APL Materials, Vol. 2, Issue 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2166-532X
• Country of Publication: United States
• Language: English

Related Subjects

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