Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that the origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to self-regulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4% at room temperature. This behaviour, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.
@article{arxiv.1411.7606,
title = {Self-regulation mechanism for charged point defects in hybrid halide perovskites},
author = {Aron Walsh and David O. Scanlon and Shiyou Chen and Xingao Gong and Su-Huai Wei},
journal= {arXiv preprint arXiv:1411.7606},
year = {2015}
}