Ab initio calculations have been performed by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code within the density functional theory to obtain the fundamental physical properties of ZnSnP2 in the body centered tetragonal (BCT) phase. The six elastic constants (C11, C12, C13, C33, C44 and C66) and mechanical parameters have been presented and compared with the available experimental data. The thermal properties within the quasi-harmonic approximation is used to give an accurate description of the pressure-temperature dependence of the thermal-expansion coefficient, bulk modulus, specific heat, Debye temperature, entropy Grüneisen parameters. Based on the semi-empirical relation, we have determined the hardness of the material; which attributed to different covalent bonding strengths. Further, ZnSnP2 solar cell devices have been modeled; device physics and performance parameters have analyzed for ZnTe and CdS buffer layers. Simulation results for ZnSnP2 thin layer solar cell show the maximum efficiency (22.9%) with ZnTe as the buffer layer. Most of the investigated parameters are reported for the first time.

Ab initio calculations have been performed by the linearized augmented plane wave (LAPW) method as implemented in the WIEN2K code within the density functional theory to obtain the structural, electronic and optical properties of ZnSnP2 in the body centered tetragonal (BCT) phase. The six elastic constants (C11, C12, C13, C33, C44 and C66) and mechanical parameters have been presented and compared with the available experimental data. The thermodynamic calculations within the quasi-harmonic approximation is used to give an accurate description of the pressure-temperature dependence of the thermal-expansion coefficient, bulk modulus, specific heat, Debye temperature, entropy Grüneisen parameters. Based on the semi-empirical relation, we have determined the hardness of the material; which attributed to different covalent bonding strengths. Further, ZnSnP2 solar cell devices have been modeled; device physics and performance parameters have analyzed for ZnTe and CdS buffer layers. Simulation results for ZnSnP2 thin layer solar cell show the maximum efficiency (22.9%) with ZnTe as the buffer layer. Most of the investigated parameters are reported for the first time.