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

The dataset mainly includes crystal structures of the five mentioned prototype compounds, energy above convex hull (Ehull) data, bandgap data, density of states data, absorption spectra data, and SLME data. The dataset consists of 8 main folders. Folder 1 contains crystal structure data for the five prototypes used in constructing the database ("data of crystal structure, .vesta/.vasp"; VESTA), as shown in Figure 1 of the article. Folder 2 contains thermodynamic stability calculation data for the materials ("data of Ehull, .csv"). Folder 3 contains PBE band gap calculation data for the materials ("data of PBEbandgap, .csv"). Folder 4 contains data for the band gap difference calculations ("data of deltaEg, .csv"). Folder 2, 3, 4 provides the plotting data for Figure 3 in the article. Folder 5 contains data for the calculation of the spectral limit maximum efficiency (SLME) ("data of SLME, .csv"), which corresponds to the data in Figure 4(a) and Figure 4(c) of the article. Folder 6 contains phonon dispersion spectrum data ("data of Phonon dispersion, .dat"), corresponding to the plotting data for Figure 4(b) and supplementary figures S1, S2, and S3 in the article. Folder 7 contains the absorption spectra data for the four materials with SLME exceeding 31% and the absorption spectra data for CZTS and CZTSe ("data of absorption spectra, .dat"), corresponding to the plotting data for Figure 4(d) in the article. Folder 8 contains the band structure and carrier effective mass data for the four materials with SLME exceeding 31% ("data of best4, .dat"), corresponding to the plotting data for Figure 5 and supplementary Figure S2 in the article.