Pressure dependence of structural, elastic, electronic, thermodynamic, and optical properties of van der Waals-type NaSn2P2 pnictide superconductor: Insights from DFT study

NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals (vdW) structure. There is enormous interest in vdW compounds because of their intriguing electrical, optical, chemical, thermal, and superconducting state properties. We have studied the pressure dependent structural, thermo-physical, electronic band structure, and superconducting state properties of this quasi-two dimensional system in details for the first time via ab initio technique. The optical properties are also investigated for different electric field polarizations for the first time. Structural, electronic, and optical properties were explored via density functional theory (DFT) calculations. Thermal properties were investigated using the quasi-harmonic Debye model. NaSn2P2 is found to be mechanically stable in the pressure range 0–3.0 GPa. The…