Structural, Electronic and Optical Characteristics of HgSiX2 (X=P, As) Chalcopyrite Materials: A DFT-Based Computer Simulation

Abstract

In the present work, we determined the structural, electronic and optical properties of HgSiX2 (X = P, As) chalcopyrite materials by using the density functional theory (DFT). Our calculated results showed alignment with the data drawn from other experimental and theoretical studies. Therefore including the lattice parameters, bulk moduli, band gaps, the total and partial densities of states and the optical properties. The computed band structures and density of states (DOS) disclosed that HgSiP2 and HgSiAs2 are semiconductors materials with energy gaps equal to 0.931 eV and 0.425 eV, respectively. Our findings displace that the Si-3p, P-3p and As-4p atomic orbitals contribute to the density of states. Moreover, a comprehensive analysis of the electronic and the optical properties such as the reflectivity, absorption spectra, and dielectric functions revealed that the HgSiP2 and the HgSiAs2 materials may be beneficial in optoelectronic applications. We hope that the designs and preparations of the HgSiP2 and the HgSiAs2 materials will lead to give new advance strategies and gateways for the explorations of highly efficient optoelectronic devices.