Dynamic disorder in hybrid halide perovskites

Aron Walsh^a, Jarvist Frost^a, Federico Brivio^a

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics 2015 (HOPV15)

Roma, Italy, 2015 May 11th - 13th

Organizer: Filippo De Angelis

Oral, Jarvist Frost, presentation 262
Publication date: 5th February 2015

Hybrid perovskites display rich solid state physics. Here we apply electronic structure methods to understand their intrinsically dynamic behaviour. We study the kinetics of the motion of the organic cation by applying careful analysis to ab-initio molecular dynamics simulations [1]. Validation of the molecular dynamics is made by comparison to time constants extracted by Quasi-Elastic Neutron Scattering and ultrafast two-dimensional infrared (2DIR) vibrational anisotropy spectroscopy. These observations of the nature and timescales of the dynamics inform the development of an on-lattice model of interacting dipoles, where the interaction energies are parameterised by further electronic structure calculations. This model shows columnar anti-ferroelectric and ferroelectric ground states, as a function of strain and lattice distortion energetics. The transition from short range to long range order as a function of temperature is analysed by defining & measuring correlation functions. The electrostatic potential is reconstructed from dipole orientation, and used to infer transport properties. A model for polaronic transport and recombination in the material is developed, where the low electron recombination rates in these materials is related to the columnar structure of the electrostatic potential leading to electron and hole segregation.
Ferroelectric vortices in a simulated sample of MAPI
Frost, J.M.; Butler, K.; Walsh, A. Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells APL Materials 2 (8), 081506 (2014).

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