title: Atomic and electronic structures of fluorinated BN nanotubes: computational study.
abstract: The atomic and electronic structures of fluorinated BN nanotubes (BNNTs) were investigated by generalized gradient approximation (GGA) density functional theory (DFT). The reaction energies of F2 with pristine single-walled BNNTs to form fluorinated BNNTs are exothermic up to 50% coverage. At lower F coverages (below 50%), fluorines prefer external attachments to boron atoms and stay as far away as possible. At 50% F coverage, fluorines favor attachment to all the boron atoms of the outer surface energetically. Such preferable fluorination patterns and highly exothermic reaction energies hold true for double-walled (and multiwalled) BNNTs when the outer tube surface is considered. Fluorination transforms BNNTs into p-type semiconductors at low F coverages, while high F coverages convert BNNTs into p-type conductors. Therefore, the electronic and transport properties of BNNTs can be engineered by fluorination, and this provides potential applications for fluorinated BNNTs in nanoelectronics.
authors.affiliation: Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, People's Republic of China. zhouzhen@nankai.edu.cn
authors.forename: Zhen
authors.initials: Z
authors.lastname: Zhou
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen
authors.forename: Paul
authors.initials: P
authors.lastname: von Ragué Schleyer