On the possibility of hybrid chalcogenide perovskite photovoltaics
- 1Department of Chemistry, Molecular Sciences Research Hub, White City Campus, Imperial College London Wood Lane London W12 0BZ UK
Abstract
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 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 (N2H62+) as a unique candidate that maintains a stable perovskite structure. Specifically, we identify N2H6ZrSe3 as the most promising candidate, exhibiting a quasi-direct band gap of 1.31 eV and a theoretical maximum efficiency of 24.5% for a 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.
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BibTeX
@article{wu2026possibility,
title = {{On the possibility of hybrid chalcogenide perovskite photovoltaics}},
author = {Ruiqi Wu and J. J. Acton and Shirui Wang and Alex M. Ganose},
journal = {Faraday Discussions},
year = {2026},
month = jul,
doi = {10.1039/d6fd00025h},
url = {https://doi.org/10.1039/d6fd00025h},
note = {CC BY 3.0},
}
RIS
TY - JOUR
TI - On the possibility of hybrid chalcogenide perovskite photovoltaics
AU - Ruiqi Wu
AU - J. J. Acton
AU - Shirui Wang
AU - Alex M. Ganose
PY - 2026
DA - 2026/07/14
JO - Faraday Discussions
DO - 10.1039/d6fd00025h
UR - https://doi.org/10.1039/d6fd00025h
AB - 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 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 (N2H62+) as a unique candidate that maintains a stable perovskite structure. Specifically, we identify N2H6ZrSe3 as the most promising candidate, exhibiting a quasi-direct band gap of 1.31 eV and a theoretical maximum efficiency of 24.5% for a 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.
SN - 1359-6640
SN - 1364-5498
ER -