Theoretical Investigation of Structural, Electronic, and Optical Properties of ZnSnP2 Semiconductor

Abstract The structural, electronic, and optical properties of ZnSnP2 compound were determined using the first principles calculations. We applied the full-potential enhanced plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in the Wien2k package. The exchange-correlation potential term was treated using the local density approximation (LDA), the generalized gradient approximation (GGA), the Engel–Vosko generalized gradient approximation (EV–GGA) and GGA plus modified Becke– Johnson (mBJ). The lattice parameters of the ZnSnP2 obtained by minimizing the total energy are consistent well with the existing theoretical and experimental results. The Dugdale and MacDonald Grüneisen parameter was found to be 1.43 from the GGA and 1.44 from the LDA, respectively. According to the electronic properties, the band structure analysis of ZnSnP2 shows that it has a direct band gap in the (Γ-Γ) direction with a value of 1.43 eV. We have investigated the optical properties of ZnSnP2 semiconducting compound. The data of the dielectric functions shown that the peaks are positioned at around 2.41, 3.21, 3.83 and 4.09 eV, respectively.