A new class of SrHfSe3 chalcogenide perovskite solar cells with diverse HTMs: Theoretical modelling towards efficiency enhancement

We have numerically designed a novel SrHfSe₃ chalcogenide perovskites solar cell in the structure FTO/BaSnO₃/SrHfSe₃/MoS₂/Au using SCAPS-1D to investigate its suitability for photovoltaics for the first time. We have primarily investigated the influence of the critical parameters of each layer and the back metal work functions (BMWF). Increasing the absorber's thickness to 700 nm elevated the light absorption by 1.26 times, boosting the carrier generation in solar cells. On optimizing MoS₂, the PCE increased from 15 % to 26 % due to the improved quantum efficiency by 1.11 times in the NIR region at its thickness of 140 nm and proper conduction and valence band offsets of 0.6eV and −1.36eV respectively at absorber/hole transport layer (HTL) interface. Upon optimizing the BMWF, the fermi level shifted towards the valence band of HTL, resulting in the PCE of 26.21 % for Ni. Afterward, we simulated 1627 solar cells by replacing MoS₂ with 40-HTLs, including inorganic semiconductors, polymers, and MXenes, and optimizing their material parameters and BMWF. Among them, under each category of HTLs, the best PCEs of 27.87 %, 27.39 %, and 26.30 % were achieved for SnS, CPE-K, and Ti₂CO₂, respectively. Thus, this work provides theoretical guidelines to the researchers for fabricating highly efficient SrHfSe₃ chalcogenide perovskites solar cells.