Atomic-level description of the CH3NH3PbI3 perovskite solar cell absorber surface

Abstract

Methylammonium lead halide CH3NH3PbI3 (MAPI)-based hybrid organic-inorganic perovskite has recently emerged as a promising solar photovoltaic absorber exhibiting an energy conversion efficiency higher than 20 %. An atomic-level description of a clean MAPI surface is a first step to understand its behavior when interfaced with oxides o molecules. Here, we perform classical molecular dynamics simulations of MAPI by using a MYP force field which was derived from ab initio calculations by Mattoni et al. The slab method is applied to model a thin film with two (001) PbI2-terminated surfaces. Temperature evolution of the structural properties are reported, analyzing in particular the changes of the orientations of the MA+cations at the surface and along the growth direction.