On the possibility of hybrid chalcogenide perovskite photovoltaics
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866913013583314944 |
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| author | Wu, Ruiqi Acton, JJ Wang, Shirui Ganose, Alex |
| author_facet | Wu, Ruiqi Acton, JJ Wang, Shirui Ganose, Alex |
| contents | Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully inorganic systems such as \ce{BaZrS3}. This contrasts with the halide perovskites, for which hybrid organic-inorganic systems exhibit record performance. In this work, we assess the viability of hybrid chalcogenide perovskite absorbers using first-principles calculations. We screen a wide range of monovalent and divalent organic cations within the A-site to evaluate their electronic, optical, and thermodynamic properties. Our analysis reveals that the majority of candidates are structurally unstable; however, we identify the hydrazinium cation (\ce{N2H6^{2+}}) as a unique candidate that maintains a stable perovskite structure. Specifically, we identify \ce{N2H6ZrSe3} as the most promising candidate, exhibiting a quasi-direct band gap of \SI{1.31}{eV} and a theoretical maximum efficiency of \SI{24.5}{\percent} for a \SI{200}{\nm} thin film. This study represents the first comprehensive computational report on hybrid chalcogenide perovskites, opening new avenues for the development of Earth-abundant photovoltaic materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_06555 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | On the possibility of hybrid chalcogenide perovskite photovoltaics Wu, Ruiqi Acton, JJ Wang, Shirui Ganose, Alex Materials Science Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully inorganic systems such as \ce{BaZrS3}. This contrasts with the halide perovskites, for which hybrid organic-inorganic systems exhibit record performance. In this work, we assess the viability of hybrid chalcogenide perovskite absorbers using first-principles calculations. We screen a wide range of monovalent and divalent organic cations within the A-site to evaluate their electronic, optical, and thermodynamic properties. Our analysis reveals that the majority of candidates are structurally unstable; however, we identify the hydrazinium cation (\ce{N2H6^{2+}}) as a unique candidate that maintains a stable perovskite structure. Specifically, we identify \ce{N2H6ZrSe3} as the most promising candidate, exhibiting a quasi-direct band gap of \SI{1.31}{eV} and a theoretical maximum efficiency of \SI{24.5}{\percent} for a \SI{200}{\nm} thin film. This study represents the first comprehensive computational report on hybrid chalcogenide perovskites, opening new avenues for the development of Earth-abundant photovoltaic materials. |
| title | On the possibility of hybrid chalcogenide perovskite photovoltaics |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.06555 |