Effect of DFT methods on electronic structure and K-absorption spectra of InPS₄: detailed studies of the optical, thermoelectric and elastic properties

The synthesis and structure–property relation analysis of metal chalcohalide crystals Cs2InPS4X2 (X = Cl, Br) with mixed anions

“…InPS 4 is a member of the metallic thiophosphate family featuring a 3D structure through the corner-connected between [PS 4 ] and [InS 4 ] tetrahedron, which is a promising optoelectronic materials. 28,29 The In-S bond in InPS 4 has relatively short bond length and strong covalence, and the top of valence band (VB) shows strong hybridization of electrons. Therefore InPS 4 shows a large bandgap (3.44 eV).…”