Effect of Electric Field on Defected Silicene Sheet: DFT Study

Silicene, a hexagonal mesh of silicon atoms, has attracted significant interest from bothacademia and electronics industry because it exhibits comparable electronic characteristics asgraphene, e.g. [1, 2]. silicene could be synthesized and processed using mature semiconductortechniques, but Defects are almost inevitable during the fabrication process, and their existencestrongly affects thermodynamic and electronic properties of two-dimensional materials. It isproposed that absent and present of vertical electric field can open band gap in silicene [3]. Thegoal of the present work was comparison energy on Defects in silicene with absent and presentof electric field. All our density functional theory (DFT) Calculations were carried out within thegeneralized-gradient approximation (GGA) for the exchange correlation functional with theparametrization of Perdew− Burke−Ernzerhof (PBE), as implemented in the Dmol3 package [4, 5].According to our calculations for pristine silicene and its vacancies (missing atoms) V1, V2, V3, V4,V5 and V6 in absent and present of electric field, we can conclude that the double vacancies is stablestructure and a vertical electric field can open a tunable band gap in silicene and its vacancieswithout degrading the electronic properties.

کلیدواژه ها:

Silicene ، Defects ، Electric Field ، DFT