Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite Ba Zr S 3

Yuan, Zhenkun; Dahliah, Diana; Claes, Romain; Pike, Andrew; Fenning, David P.; Rignanese, Gian-Marco; Hautier, Geoffroy

doi:10.1103/PRXEnergy.3.033008

Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite ${Ba Zr S}_{3}$

Journal Article · Mon Sep 30 00:00:00 EDT 2024 · PRX Energy

DOI:https://doi.org/10.1103/PRXEnergy.3.033008· OSTI ID:2449644

; Dahliah, Diana; ; ; ; ;

The chalcogenide perovskite ${Ba Zr S}_{3}$ 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 ${Ba Zr S}_{3}$ has a phonon-limited electron mobility of $37 {cm}^{2} /$ V s, which is comparable to that in halide perovskites, but lower hole mobility of $11 {cm}^{2} /$ V s. The defect computations indicate that ${Ba Zr S}_{3}$ 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 ${Ba Zr S}_{3}$ shows some degree of defect tolerance, presenting only few low formation energy, deep intrinsic defects. Among the deep defects, sulfur interstitials are the dominant nonradiative recombination centers but exhibit a moderate capture coefficient. Our work highlights the material’s intrinsic limitations in carrier mobility and $p$ -type doping, and suggests focusing on suppressing the formation of sulfur interstitials to achieve longer carrier lifetime.

Published by the American Physical Society 2024

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0023509

OSTI ID:: 2449644

Journal Information:: PRX Energy, Journal Name: PRX Energy Journal Issue: 3 Vol. 3; ISSN 2768-5608

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite Ba Zr S 3

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Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite ${Ba Zr S}_{3}$