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

TL;DR

This paper proposes a fundamental electronic-structure-based framework to identify defect-tolerant semiconductors with high minority carrier lifetimes, extending beyond hybrid lead halide perovskites to accelerate new material discovery.

Contribution

It introduces a novel electronic-structure criterion for defect tolerance, validated through computational searches, enabling targeted discovery of high-performance semiconductors.

Findings

Identified key electronic properties linked to defect tolerance.

Demonstrated the framework's applicability to various materials.

Provided a pathway for accelerated semiconductor discovery.

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 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.