Elastic constants and thermodynamic properties of ZnSnP2 material

Abstract

In this research, the elastic constants and several related parameters of ZnSnP2 ordered chalcopyrite semiconducting compound were investigated using first principle calculations. The fullpotential enhanced plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in the Wien2k package was used. Although our results of C44 and C66 are slightly lower than those calculated using different methods in the literature, our values of the elastic constants Cij for ZnSnP2 are in good agreement compared to those previously reported. Present calculations of elastic constants suggest that the ZnSnP2 compound has a pseudo-cubic nature. The bulk and shear moduli were calculated employing the Voigt-Reuss-Hill (VRH) approximation. The Young modulus, the Poisson’s ratio, the Vickers hardness, the wave velocities, and the Debye temperature were also computed. Additionally, the quasi-harmonic Debye model was used to study temperature effects on the thermodynamic properties of ZnSnP2 material. Similar behaviors of all the thermodynamic properties vs. temperature were observed in the literature for several materials with different crystallographic structures. The present study suggests great diversity of the elastic and thermodynamic properties which might have applications in advanced materials based on chalcopyrite structure.