Theoretical Investigation of the Electronic, Elastic, Vibration, Thermodynamic and Transport Properties of PtAsP Mixed Pyrite Phase

Theoretical investigation on the elastic constants, phonon frequencies, thermodynamic and the transport properties of PtAsP mixed cubic pyrite phase was performed using the first-principles calculations based on the density functional theory. The calculated equilibrium crystal parameter is in excellent agreement with experimental data. The derived bulk and shear moduli are much higher than other theoretical data, suggesting that PtAsP may be a highly incompressible material. The detailed analyses of the electronic structures showed that PtAsP is an indirect energy gap compound and is elastically and dynamically stable. By using the harmonic Debye model, some thermodynamic properties including vibration free energy and constant volume heat capacity were calculated. The evaluation of the transport properties showed that PtAsP is a p-type material with capacity for improved performance when its charge carrier concentration is between 1016 cm3 and 1018 cm3.