Photovoltaic properties of novel quaternary chalcogenides based on high-throughput screening and first-principles calculations

This dataset mainly consists of the Energy Above Convex Hull (Ehull), energy band data, and SLME data relative to the energy difference of the stability convex packet mentioned in the article. It mainly contains the following four folders. File 1 is the thermodynamic stability calculation data of the material (“data of Ehull, .csv”); file 2 is the PBE bandgap calculation data of the material (“data of PBEbandgap, .csv”); file 3 is the calculated data of HSE bandgap of the material (“data of HSEbandgap, .csv”); File 4 is the calculated data of Spectral Limit Maximum Efficiency ((“data of SLME, .csv”).