Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS$_3$
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| Format: | Preprint |
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2024
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| _version_ | 1866916416547979264 |
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| author | Yuan, Zhenkun Dahliah, Diana Claes, Romain Pike, Andrew Fenning, David P. Rignanese, Gian-Marco Hautier, Geoffroy |
| author_facet | Yuan, Zhenkun Dahliah, Diana Claes, Romain Pike, Andrew Fenning, David P. Rignanese, Gian-Marco Hautier, Geoffroy |
| contents | 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 BaZrS$_3$ has a phonon-limited electron mobility of 37 cm$^2$/Vs comparable to that in halide perovskites but lower hole mobility of 11 cm$^2$/Vs. The defect computations indicate that BaZrS$_3$ 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 BaZrS$_3$ 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 reach longer carrier lifetime. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2405_09793 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS$_3$ Yuan, Zhenkun Dahliah, Diana Claes, Romain Pike, Andrew Fenning, David P. Rignanese, Gian-Marco Hautier, Geoffroy Materials Science 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 BaZrS$_3$ has a phonon-limited electron mobility of 37 cm$^2$/Vs comparable to that in halide perovskites but lower hole mobility of 11 cm$^2$/Vs. The defect computations indicate that BaZrS$_3$ 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 BaZrS$_3$ 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 reach longer carrier lifetime. |
| title | Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.09793 |