Enhancement of transport properties introduced complex defect in (6, 3) carbon nanotubes

Abstract

By applying density functional theory (DFT) combined with nonequilibrium Green's function method, we have investigated the electronic structures and quantum transport properties of (6, 3) spiral chiral single-walled carbon nanotubes (SCSWCNTs) in the presence of carboxyl ( COOH )-containing defect complexes. COOH - B - MV complex defect in (6, 3) single-walled carbon nanotubes (SWCNT) was energetically favorable than COOH - B - SW and COOH - B - Per complexes. Our calculated results proved that the complex partially improved the transport properties of (6, 3) SWCNTs with COOH - B - MV complex, but reduced the efficient transmission channels of (6, 3) SWCNTs with COOH - B - SW and COOH - B - Per complexes. It is anticipated that metallic-like (6, 3) SWCNT with COOH -containing complex defects can exhibit large range variations in transport behaviors, which are strongly dependent on the coupling between COOH group and B - MV complex defect. These tremendous properties suggest potential application of COOH -containing B -doped complexes in CNTs-based nanoelectronic devices.