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.

Keywords

• znsnp2
• fp-lapw
• dft
• electronic structure
• optical properties
• chalcopyrite