Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS$_3$

• DOI: 10.48550/arxiv.2405.09793
• Publication Date: 2024-05-15
• Authors: Zhenkun Yuan; Diana Dahliah; Romain Claes; Andrew Pike; David P. Fenning; Gian‐Marco Rignanese; Geoffroy Hautier
• Keywords: TK1001-1841; Condensed Matter - Materials Science; Production of electric energy or power. Powerplants. Central stations; TJ807-830; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; Renewable energy sources

The chalcogenide perovskite BaZrS$_3$ has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here, we use first-principles calculations to evaluate its carrier transport and defect properties. We find that phonon-limited electron mobility of 37 cm$^2$/Vs comparable in halide perovskites but lower hole 11 cm$^2$/Vs. computations indicate is intrinsically n-type due shallow sulfur vacancies, strong compensation by vacancies will prevent attempts make it p-type. also establish defect-tolerant with few low formation energy, deep intrinsic defects. Among the defects, interstitials are strongest nonradiative recombination centers which sulfur-rich conditions would limit lifetime 10 ns. Our work highlights material's limitations suggests suppressing reach long lifetime.