Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 60: Focus Session Hybrid Photovoltaics and Prevovskites I (joint session CPP HL, O)
CPP 60.7: Hauptvortrag
Donnerstag, 19. März 2015, 11:30–12:00, C 130
The solid state physics of hybrid perovskites — •Jarvist Moore Frost1, Federico Brivio1, Keith Butler1, Aurelien Leguy2, Artem Bakulin3, Piers Barnes2, and Aron Walsh1 — 1University of Bath, Bath, United Kingdom — 2Imperial College London, London, United Kingdom — 3Cambridge University, United Kingdom
Hybrid perovskites offer rich solid state physics. Here we apply electronic structure techniques to develop an understanding of their intrinsically dynamic behaviour. We study the rich kinetics of the rotation of the organic cation by applying careful analysis to ab-initio molecular dynamics simulations [1]. Informed by observations of the dynamics, a on-lattice model model is developed to access far longer length and timescales of the dynamic system. Parameterisation of the Hamiltonian is from 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. 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.
1. J.M. Frost, K. Butler, A. Walsh, APL Materials 2 (8), 081506 (2014).