| Abstract Scope |
In this study, we figured out the optical and electronic features of HgSiX2 (X=P, As) with the help of pseudo-potential plane wave approach in Castep module. Our output results showed alignment with the results drawn from the other experimental and theoretical studies. The band energy gaps, partial and total densities of states and optical properties have been calculated and elaborated. From the band structures and density of states calculated outputs, showed that these materials are semiconductors of ban gap energy equal to 0.833 eV for HgSiP2 phase and 0.425 eV for HgSiAs2 Phase, and their larger contribution is coming from Si-3p P-3p and As-4p atomic orbitals. Moreover, the comprehensive analysis of optical-functions such as reflectivity, absorption spectra, and dielectric function. These compounds are good dielectric materials. It is expected that the manufacture of HgSiP2 and HgSiAs2 devices can give new advance strategies for the explorations in high efficient optoelectronic materials. |