Abstract
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 I-V 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
