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

Puntos clave

• The research aims to investigate how different substituents in lithium thiostannate spinels affect their band gap energy and ionic character.
• Performed density functional theory (DFT) simulations on thiospinels with varying Sn substituents.
• Generated data including DFT relaxed supercells, densities of states, Mulliken charges, and absorption spectra.
• Provided data in text file format for access, along with links to relevant figures.
• Alterations in the band gap energy and ionic character were observed based on the different Sn substituents.
• Absorption spectra indicate potential for improved performance in photovoltaic applications.