Effects of oxygen-containing defect complex on the electronic structures and transport properties of single-walled carbon nanotubes

The electronic structures and transport properties of (10,0)$(10,0)$ single-walled carbon nanotube ((10,0)$(10,0)$ (SWNT)) with oxygen-containing defect complex are investigated using density functional theory in combination with nonequilibrium Green?s function method. The complex delocalizes the local states of (10,0)$(10,0)$ SWNT induced by mono- and di-vacancy but strengthens the localization of the states induced by the Stone–Wales defect. As a result, the complex partially restores the transport properties of (10,0)$(10,0)$ SWNT with vacancies, but reduces the transmission of (10,0)$(10,0)$ SWNT with Stone–Wales defect. However, the oxygen-containing defect complex only slightly influences the transmission gap and threshold voltage of the system.