title: Prediction of the electronic structure of single-walled black phosphorus nanotubes.
abstract: Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional theory based calculations that black phosphorus (BP) nanotubes are achievable. Moreover, the electronic properties of BP nanotubes are explored. In contrast to their monolayer and bulk counterparts, most BP nanotubes possess indirect band gaps. In addition, strong anisotropic electronic behaviors are observed between zigzag and armchair nanotubes. Semiconducting to semi-metallic transition occurs only for zigzag tubes when its diameter shrinks to ∼1.5 nm. This difference is strongly related to the bond bending after the formation of the nanotubes which governs the s-p hybridization, as well as electron distribution in different p orbitals and this eventually determines the electronic structure of BP nanotubes.
authors.affiliation: School of Science, Hebei University of Technology, Tianjin 300130, China.
authors.forename: Lixiu
authors.initials: L
authors.lastname: Guan
authors.affiliation: Key Lab. for New Type of Functional Materials in Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China. jgtao@hebut.edu.cn.
authors.forename: Guifeng
authors.initials: G
authors.lastname: Chen
authors.affiliation: Key Lab. for New Type of Functional Materials in Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China. jgtao@hebut.edu.cn.
authors.forename: Junguang
authors.initials: J
authors.lastname: Tao