Comparative Study of the Electronic and Optical Properties of ZnGeP2, ZnGeAs2 and ZnSnP2 Compounds

ABSTRACT

The electronic structure optimization, electronic band structure, density of states and orbital decomposition of the density of states has been computed for ZnGeP₂, ZnGeAs₂, and ZnSnP₂. The computations were performed within the frame work of the density functional theory (DFT), using the pseudopotential method with projector augmented wave (PAW). The LDA+U technique was used for the computations. The result of the optimization was found to be in good agreement with experimental findings. The calculated result show that materials under investigation were semiconductors. From the finding of this research, ZnGeP₂ has a direct band gap with a value of 1.52 eV, ZnGeAs₂ has a direct band gap of 0.72 eV and ZnSnP₂ gas an indirect band of about 1.91 eV. The calculated value of  for ZnGeP₂, ZnGeAs₂, and ZnSnP₂ are about 26, 40, and 9 respectively.

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WSN 182 (2023) 250-265

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