title: Band gap opening and semiconductor-metal phase transition in (n, n) single-walled carbon nanotubes with distinctive boron-nitrogen line defect.
abstract: Band gap opening and modulating are critical in dictating the functionalities of single walled carbon nanotubes (SWCNTs) in a broad array of nano-devices. Using first-principles density functional theory calculations, a class of semiconducting armchair SWCNTs with a distinctive BN line defect are studied, showing a super capacity to open the band gap of (4, 4) SWCNT to as large as 0.86 eV, while the opened band gap are found decreasing with the increasing diameters of SWCNTs. The opened band gap of SWCNTs can also be successfully modulated through both mechanical and electrical approaches by applying compressive uniaxial strain and electric field. This study provides novel insights into the large band gap opening and modulating of SWCNTs and could be useful in facilitating future applications of SWCNTs in electronic, optical and thermoelectric devices.
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu and School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China.
authors.forename: Ming
authors.initials: M
authors.lastname: Qiu
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Xie
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Xianfeng
authors.initials: X
authors.lastname: Gao
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Jianyang
authors.initials: J
authors.lastname: Li
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Yelin
authors.initials: Y
authors.lastname: Deng
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Dongsheng
authors.initials: D
authors.lastname: Guan
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Lulu
authors.initials: L
authors.lastname: Ma
authors.affiliation: Department of Mechanical Engineering, University of Wisconsin Milwaukee, Wisconsin 53211, USA. cyuan@uwm.edu.
authors.forename: Chris
authors.initials: C
authors.lastname: Yuan