Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite BaZrS3
(2024) PRX Energy — Vol. 3, n° 3, p. 33008 (2024)
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- The chalcogenide perovskite BaZrS3 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 BaZrS3 has a phonon-limited electron mobility of 37cm2/V s, which is comparable to that in halide perovskites, but lower hole mobility of 11cm2/V s. The defect computations indicate that BaZrS3 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 BaZrS3 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.
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Yuan, Z., Dahliah, D., Claes, R., Pike, A., Fenning, D. P., Rignanese, G.-M., & Hautier, G. (2024). Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite BaZrS3. PRX Energy, 3(3), 33008. https://doi.org/10.1103/PRXEnergy.3.033008 (Original work published 2024)