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 extrinsicdefects, 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 Fdoping 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 aregenerated, the dangling bonds are saturated in pairs to form new bonds. According to the obtained resultsfor di-vacancy (DV) and doping di-vacancy structure sDV - B2, 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.

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

Silicene , Defects , Doping , DFT