Structural, electronic, vibration and elastic properties of the layered AgInPS semiconducting crystal - DFT approach.

Detailed first principles calculations of the structural, electronic and vibrational properties of the AgInPS crystal are reported. The energy band spectra of the mentioned material using DFT/GGA-D methodology with the PBE functional was calculated for the first time. Stability of the AgInPS crystals in contrast to Cu-containing representatives of M1M2PX materials family (M1, M2 - metal, X - chalcogen) has been explained in the framework of the second-order Jahn-Teller effect.