Abstract
The present study integrates the theoretical investigation of structural and electronic behavior of B3-HgSe amalgam as one of the mercury chalcogenides prototypes. The ground state parameters evaluated by Murnaghan equation of states are in good agreement with experimental as well as previously reported results. The electronic band structure of B3-HgSe amalgam exhibits zero band gap at Γ-point with Dirac cone configuration. In addition, the spin orbital effect on electronic band structure is incorporated which reveals B3-HgSe amalgam as a potential candidate for the tuning band gap applications of spintronics. The density of states and charge density reveal the hybridization of “s”, “p” and “d” orbitals with the dominance characteristics of Hg-d orbital.
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