Bridging theory and experiment in defect-tolerant semiconductors for photovoltaics

Abstract

Defect tolerance is a concept applied in photovoltaics to explain semiconductors such as lead-halide perovskites that excel without relying on single-crystalline growth. It differentiates from the mere absence of defects, emphasizing on minimizing the influence of defects on minority carrier lifetimes. Whether defect tolerance is the only reason for the superiority of lead-halide-perovskite-based solution-processed solar cells is still controversial. However, the defect tolerance of various semiconductor structures and materials has been experimentally suggested and, in some cases, proven. In this Perspective, we explore defect tolerance across material science, defect characterization and computational modelling. With a primary focus on electrically or optically active defects, we systematically compare computational and experimental results from the literature. We aim to address the complexity arising from diverse theoretical approaches that have yielded partially contradictory results. Additionally, experimental findings have been subject to varied interpretations, ranging from defect signals to ion migration. We endeavour to chart a course through this intricacy and seek to establish a rigorous framework for the identification and quantitative assessment of defect tolerance. Semiconductors that are insensitive to defects hold considerable promise for advancing photovoltaics. This Perspective highlights the importance of combining theoretical predictions with experimental validation to identify viable non-toxic, earth-abundant and cost-effective alternatives to existing materials.