石墨烯中硅掺杂结构及其电子性质研究.docVIP

  Significant interplay effect of silicon dopants on electronic properties in graphene Wei Xiaolin, Xiao huaping, Zhong jianxin* 5 10 15 20 25 30 (Xiangtan University,Department of Physics) Abstract: Using first-principles calculations, we have systematically studied the effects of the interplay between Si dopants in graphene. Four stable Si-pair doping configurations have been predicted and investigated. It is shown that the Si dopants tend to agglomerate in graphene. In particular, the band structures can be remarkably modulated by the doping sites of Si atoms in graphene. With the change of the Si-Si distance, the electronic structures can be widely tuned to exhibit isotropic, direction-dependent, and semiconducting properties. Based on this unique interplay effect, we reveal two ordered C-Si alloys, CSi and C3Si. It is found that CSi has an indirect band gap of 2.5eV while C3Si still retains the Dirac features. Our results suggest that more remarkable electronic properties of graphene can be obtained by controllable tuning of the multi-doping of Si in graphene. Key words: first principles;Si dopants;graphene; electronic properties 0 Introduction Due to the linear dispersion relation obeyed by the electrons in graphene, this special material has been endowed the most important role in next generation device.1 The charge carriers behave like massless relativistic particles. However, the lack of band gap renders the construction of graphene-based devices difficult. Numerous efforts have been devoted to modulating the electronic properties of graphene2-5. Especially, the doping with heteroatoms is a very efficient way to tailor the properties of graphene6-13. The atoms substitutionally doped in graphene will lead to a disruption of the ideal sp2 hybridization of carbon and hence have significant influence on graphene. In particular, silicon atoms, which are frequently introduced into graphene as heteroatoms, can improve and tune the properties of graphene8. For