Effect of doping on electronic properties of HgSe

Abstract

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% of electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Г. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.