Abstract
The electronic structures and transport properties of (10,0) single-walled carbon nanotube ((10,0) (SWNT)) with oxygen-containing defect complex are investigated using density functional theory in combination with nonequilibrium Greenʼs function method. The complex delocalizes the local states of (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) SWNT with vacancies, but reduces the transmission of (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.
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