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

Document Type : Articles


Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran


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.


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