A Theoretical Study on Silicene Sheet Doped with N, B and F Atoms

Silicon has been applied as an industrial material since the last century [1]. Recently, adsorption and storage capacity of silicene can be improved by introducing intrinsic or extrinsic defects, defects in the structure may occur, as vacancies or atomic substitutions [2]. For this reason, we have investigated theoretically the creation of di-vacancies silicone sheet, as well as the B, N and F doping of silicene. Using the first-principles method with the generalized gradient approximation (GGA) in the parameterization of Perdew-Burke-Ernzerhof (PBE), as implemented in the Dmol3 package [3, 4]. We have found that B, N and F interact forcefully with Si atoms. Besides, when the vacancies are generated, the dangling bonds are saturated in pairs to form new bonds. According to the obtained results for di-vacancy (DV) and doping di-vacancy structure DV-B, DV-B4 , DV-N2 , DV-N4 , DV-F2, and DV-F4 , we concluded that new chemical modifications can be used to modify the electronic properties of silicene sheet.