title: Structural and electronic properties of fluorinated boron nitride nanotubes.
abstract: The effects of F doping on the structural and electronic properties of the (5, 5) single-walled boron nitride nanotube (BNNT) are investigated by using the density functional theory method. The chemiadsorption of F maintains the hexagonal BN network, increases the lattice constant, and introduces acceptor impurity states. On the other hand, substitutional doping of F destroys the hexagonal BN network, decreases the lattice constant, but does not alter the insulating feature of the BNNT. The observed insulator-to-semiconducting transition, a lattice contraction, and a highly disordered atom arrangement in the sidewall of BNNTs upon F doping appear to be most reasonably attributed to a codoping of dominating substitutional F over chemiabsorbed F, which can induce deep donor impurity states, a lattice contraction, and a destruction of the hexagonal BN network simultaneously.
authors.affiliation: Mesoscopic Physics Laboratory, Department of Physics, Peking University, Beijing 100871, P. R. China.
authors.forename: Lin
authors.initials: L
authors.lastname: Lai
authors.forename: Wei
authors.initials: W
authors.lastname: Song
authors.forename: Jing
authors.initials: J
authors.lastname: Lu
authors.forename: Zhengxiang
authors.initials: Z
authors.lastname: Gao
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase
authors.forename: Ming
authors.initials: M
authors.lastname: Ni
authors.forename: W N
authors.initials: WN
authors.lastname: Mei
authors.forename: Jianjun
authors.initials: J
authors.lastname: Liu
authors.forename: Dapeng
authors.initials: D
authors.lastname: Yu
authors.forename: Hengqiang
authors.initials: H
authors.lastname: Ye