Dataset of "Tuning the Band Gap Energy and Ionic Character of Lithium Thiostannate Spinels for Photovoltaic Applications "

The dataset contains input files for density functional theory (DFT) simulations used in the study of thiospinels with different substituents of Sn. Relaxed supercells, densities of states, Muliken charges and absorption spectra are also provided. Densities of states are extracted from raw data generated by Quantum ATK or CASTEP simulation codes and provided in the form of text files for all cases considered. Links to figures in the main text and SI are provided.