American Chemical Society
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Role of Ferroelectric Nanodomains in the Transport Properties of Perovskite Solar Cells

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journal contribution
posted on 2016-02-04, 16:31 authored by Alessandro Pecchia, Desirée Gentilini, Daniele Rossi, Matthias Auf der Maur, Aldo Di Carlo
Metropolis Monte Carlo simulations are used to construct minimal energy configurations by electrostatic coupling of rotating dipoles associated with each unit cell of a perovskite CH3NH3PbI3 crystal. Short-range antiferroelectric order is found, whereas at scales of 8–10 nm, we observe the formation of nanodomains, strongly influencing the electrostatics of the device. The models are coupled to drift-diffusion simulations to study the actual role of nanodomains in the IV characteristics, especially focusing on charge separation and recombination losses. We demonstrate that holes and electrons separate into different nanodomains following different current pathways. From our analysis we can conclude that even antiferroelectric ordering can ultimately lead to an increase of photoconversion efficiencies thanks to a decrease of trap-assisted recombination losses and the formation of good current percolation patterns along domain edges.