Study of Structural, Electronic, Optical, Mechanical, Thermal, and Thermoelectric Properties of MPSi3 [M = Al, Ga, In] Semiconductors by DFT Method
In this study, a new semiconducting material, InPSi3, has been explored using density functional theory (DFT) calculations, along with an investigation of the unexplored properties of the newly predicted AlPSi3 and GaPSi3 semiconductors. The negative formation energy, elastic constants, and positive phonon modes certif...