The electronic structures and transport properties of (10,0) single-walled carbon nanotube (10,0) with oxygen-containing defect complex were investigated using density functional theory in combination with the non-equilibrium Green’s function method. The complex delocalized the local states of (10,0) single-walled carbon nanotubes induced by a mono- and di-vacancy but strengthened the localization of the states introduced by the Stone-Wales defect. As a result, the complex partially restored the transport properties of (10,0) single-walled carbon nanotubes with vacancies, but reduced the transmission of (10,0) single-walled carbon nanotubes with Stone-Wales defect. However, the oxygen-containing defect complex only slightly influences the transmission gap and threshold voltage of the system.

Effects of Oxygen-Containing Defect Complex on the Electronic Structures and Transport Properties of Single-Walled Carbon Nanotubes. C.X.Zhang, C.He, Z.Yu, L.Xue, K.W.Zhang, L.Z.Sun, J.Zhong: Physics Letters A, 2012, 376[20], 1686-91