Structural and Optical Characteristics of HgSiP2 Chalcopyrite: DFT

The optoelectronic properties of HgSiP
2
chalcopyrite compound are studied by employing density functional theory (DFT). The electronic properties such as band gap, density of states spectra are determined by TranBlaha modified Becke Johnson potential approximation using the Wien2k code. The calculated band structure and band gap value 1.513 eV reveals that HgSiP
2
are semiconductor with direct band gap nature. The obtained values of real and imaginary dielectric spectra, reflectivity, refractivity and absorption reveal the feasibility of this compound in photovoltaic applications.