title: Role of Ferroelectric Nanodomains in the Transport Properties of Perovskite Solar Cells.
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.
authors.affiliation: Consiglio Nazionale delle Ricerche, ISMN , Via Salaria km 29.300, 00017 Monterotondo, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Pecchia
authors.affiliation: Dipartimento Ing. Elettronica, Università di Roma "Tor Vergata" , Via del Politecnico 1, 00133 Roma, Italy.
authors.forename: Desirée
authors.initials: D
authors.lastname: Gentilini
authors.affiliation: Dipartimento Ing. Elettronica, Università di Roma "Tor Vergata" , Via del Politecnico 1, 00133 Roma, Italy.
authors.forename: Daniele
authors.initials: D
authors.lastname: Rossi
authors.affiliation: Dipartimento Ing. Elettronica, Università di Roma "Tor Vergata" , Via del Politecnico 1, 00133 Roma, Italy.
authors.forename: Matthias
authors.initials: M
authors.lastname: Auf der Maur
authors.affiliation: Dipartimento Ing. Elettronica, Università di Roma "Tor Vergata" , Via del Politecnico 1, 00133 Roma, Italy.
authors.forename: Aldo
authors.initials: A
authors.lastname: Di Carlo
mesh_terms: D017610:Calcium Compounds / Q000737:chemistry*; D011211:Electric Power Supplies; D004583:Electrons; D009010:Monte Carlo Method; D053761:Nanocomposites / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D012993:Solar Energy; D013472:Sunlight; D014025:Titanium / Q000737:chemistry*
chemical_list: D017610:Calcium Compounds; D010087:Oxides; C059910:perovskite; D014025:Titanium
keywords: Solar cells; ferroelectric domains; halides; perovskite