The chalcogenide perovskite BaZrS 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 BaZrS has a phonon-limited electron mobility of 37 cm/Vs comparable to that in halide perovskites but lower hole mobility of 11 cm/Vs. The defect computations indicate that BaZrS is intrinsically n-type due to shallow sulfur vacancies, but that strong compensation by sulfur vacancies will prevent attempts to make it p-type. We also establish that BaZrS is a defect-tolerant absorber with few low formation energy, deep intrinsic defects. Among the deep defects, sulfur interstitials are the strongest nonradiative recombination centers which in sulfur-rich conditions would limit the carrier lifetime to 10 ns. Our work highlights the material's intrinsic limitations in carrier mobility and suggests suppressing the formation of sulfur interstitials to reach long carrier lifetime

Title

Physical Review Journals

Publisher

American Physical Society

Publisher Country

United States of America

Indexing

Thomson Reuters

Impact Factor

3.0

Publication Type

Both (Printed and Online)

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Year

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Pages

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