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

Abstract

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

Keywords

• boron impurity
• nano flake
• nitrogen impurity
• silicene