title: Electronic properties of transition-metal-decorated silicene.
abstract: The electronic properties of 3d transition metal (TM)-decorated silicene were investigated by using density functional calculations in an attempt to replace graphene in electronic applications, owing to its better compatibility with Si-based technology. Among the ten types of TM-doped silicene (TM-silicene) studied, Ti-, Ni-, and Zn-doped silicene became semiconductors, whereas Co and Cu doping changed the substrate to a half-metallic material. Interestingly, in cases of Ti- and Cu-doped silicene, the measured band gaps turned out to be significantly larger than the previously reported band gap in silicene. The observed band-gap openings at the Fermi level were induced by breaking the sublattice symmetry caused by two structural changes, that is, the Jahn-Teller distortion and protrusion of the TM atom. The present calculation of the band gap in TM-silicene suggests useful guidance for future experiments to fabricate various silicene-based applications such as a field-effect transistor, single-spin electron source, and nonvolatile magnetic random-access memory.
authors.affiliation: Department of Materials Science and Engineering, Hanyang University, Seoul, 133-791 (Korea).
authors.forename: Youngbin
authors.initials: Y
authors.lastname: Lee
authors.forename: Kyung-Han
authors.initials: KH
authors.lastname: Yun
authors.forename: Sung Beom
authors.initials: SB
authors.lastname: Cho
authors.forename: Yong-Chae
authors.initials: YC
authors.lastname: Chung
keywords: band gap; density functional calculations; silicene; substitution; transition metals