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.