title: Structure and electronic properties of bilayer graphene functionalized with half-sandwiched transition metal-cyclopentadienyl complexes.
abstract: Tuning the electronic and magnetic properties of graphene is a crucial problem in the design of practical on-off electronic devices. Using density functional theory calculations, we explore the electronic and magnetic properties of bilayer graphene functionalized by cyclopentadienyl (Cp = cyclopentadienyl, C5H5) based half-sandwich ligands, CpTM (TM = Sc-Ni). It is found that the adsorption of CpTM ligands can introduce high magnetic moments and open the band gap of bilayer graphene, due to the electron doping as well as the asymmetric charge distribution between two graphene layers. Furthermore, the p-n doping of bilayer graphene by co-binding F/NO2 and CpTM on two external sides of BLG can further widen the band gap up to 366.1 meV. This study proposes an effective way to the modulation of the electronic and magnetic properties of graphene.
authors.affiliation: Department of Physics, Southeast University, Nanjing 211189, China. jlwang@seu.edu.cn and Department of Physics, Yangzhou University, Yangzhou 225009, China. xyzhang@yzu.edu.cn.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Yao
authors.affiliation: Department of Physics, Yangzhou University, Yangzhou 225009, China. xyzhang@yzu.edu.cn.
authors.forename: Xiuyun
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Department of Physics, Yangzhou University, Yangzhou 225009, China. xyzhang@yzu.edu.cn.
authors.forename: Xiaoshan
authors.initials: X
authors.lastname: Ye
authors.affiliation: Department of Physics, Southeast University, Nanjing 211189, China. jlwang@seu.edu.cn and Synergetic Innovation Center for Quantum Effects and Applications (SICQEA), Hunan Normal University, Changsha 410081, China.
authors.forename: Jinlan
authors.initials: J
authors.lastname: Wang