title: Density functional theory calculations for two-dimensional silicene with halogen functionalization.
abstract: The electronic structures and band gaps of silicene (the Si analogue of graphene) adsorbed with halogen elements are studied using the density functional theory based screened exchange local density approximation method. It is found that the band gaps of silicene adsorbed with F, Cl, Br and I have a nonmonotonic change as the periodic number of the halogen elements increases. This is attributed to the transfer of contributions to band gaps from Si-Si bonding to Si-halogen bonding.
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun, 130022, China.
authors.forename: Nan
authors.initials: N
authors.lastname: Gao
authors.forename: Wei Tao
authors.initials: WT
authors.lastname: Zheng
authors.forename: Qing
authors.initials: Q
authors.lastname: Jiang