High-throughput screening of stable sulfide semiconductors for solar cell conversion

The application of chemically stable oxide perovskite solar cells confronts substantial obstacles, such as a large band gap and high internal voltage loss, despite the rapid technical development of device fabrication. In contrast, the design and screening of innovative sulfide materials, which is less explored compared with the oxide counterparts, has become a burgeoning research area. Here, screening for new solar cell absorber materials amongst RE3BB ' S7 (RE = La, Y; B/B ' = Ti-Cu in the 3d row) is performed via high-throughput calculations. The filtration criteria are thermodynamic/kinetic stability, suitable band gap, carrier effective mass, defect tolerance and optical absorption behavior, which are key parameters to determine whether the material is suitable for semiconducting solar cell absorbers or not. Based on the screening criteria, we identified two appealing candidates, RE3CoCrS7 (RE = La, Y), with potential application in photoelectrochemical devices. These findings established a solid theoretical foundation for the development and implementation of sulfide solar cells in practical applications. Based on stability, band gap, carrier effective masses, defect tolerance, and optical absorption coefficients, RE3CoCrS7 (RE = La, Y) is identified as a high-performance sulfide semiconductor for solar cell conversion in A3BB ' S7 family.