The structural and density state calculation of Boron and Nitrogen doped silicene nano flake

In this paper, we study the effect of single Boron/Nitrogen impurity atom on electronic properties of a silicene nano flake. Our calculations are based on density functional theory by using Gaussian package. Here, one Si atom in silicene nano flake substitutes with a Boron/Nitrogen atom. The results show that substitution of one Si atom with single Boron/Nitrogen atom increases distance of impurity atom with its nearest neighbors and changes hexagonal structure of silicene nano flake. Doping silicene nano flake with a Boron impurity atom makes its structure curved and causes to create a miniband in energy gap, which increases conductance consequently while doping with a Nitrogen atom causes to produce two spin dependent midbands in energy gap which leads to creating a controllable spin dependent conductance with electron energy for silicene nano flake. Therefore, Nitrogen doped silicene nano flake is good material for design of nano electronic and spintronic devices.