Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

TLDR: In this paper, the authors propose that defect tolerance emerges from fundamental electronic-structure properties, including the orbital character of the conduction and valence band extrema, the chargecarrier effective masses, and the static dielectric constant.

Abstract: The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we propose that this “defect tolerance” emerges from fundamental electronic-structure properties, including the orbital character of the conduction and valence band extrema, the chargecarrier effective masses, and the static dielectric constant. We use MaterialsProject.org searches and detailed electronic-structure calculations to demonstrate these properties in other materials than MAPbX3. This framework of materials discovery may be applied more broadly, to accelerate discovery of new semiconductors based on emerging understanding of recent successes.