Study of electronic structure and optical properties of zinc-blende and rocksalt structures of HgSe : A DFT study

Abstract

Electronic band structure and optical properties of HgSe with zinc blende (ZB) and rocksalt (RS) type structures are studied using ab initio density functional method with in generalized gradient approximation (GGA). The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of HgSe compound. The optical properties, including the complex dielectric function, absorption coefficient, refractive index and electron energy loss function, are discussed for radiation up to 14 eV by analysis of the energy band structures and density of states calculated. The common trends and the differences between the two structures of HgSe are presented in details. The calculated optical properties indicate that HgSe can serve as shielding devices for ultraviolet radiation.