First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density of states and charge density of HgSe in the Zincblende(B3) phase have been investigated. The calculations have been performed using the Pseudopotential method in the framework of density functional theory (DFT) by Quantum Espresso package. The results for the electronic density of states (DOS) show that the band gap for HgSe is zero. The obtained energy bands structure for HgSe show that the lowest conduction band minimum and the top of the valence band are degenerate at the center of Brillouin zone (Г),and this compound is a zero-gap material or semimetal. Calculation of electron charge density in zincblende phase in (110) plane show that this compound has ionic and covalent bond simultaneously. The theoretical calculated optical properties and energy Loss (EEL) spectrum yield a static refractive index of4.37and a plasmon energy of 22.83eV for cubic phase. This calculation are in good agreement with the other theoretical and experimental values.