Abstract
Through first-principles calculations, the effects of intrinsic defects on the carrier transport properties of zigzag single-walled carbon nanotubes are investigated. The calculation includes three intrinsic defects: Stone-Wales (SW) defects, single vacancy (SV) defects, and double vacancy (DV) defects. According to the results of the calculations, SW defects improve the carrier mobility of CNT(7, 0), whereas SV and DV defects hinder these properties of CNT(7, 0). The band structure and current-voltage characteristics provide additional support for this conclusion. In addition, the effect of size on the carrier transport properties of intrinsically defective CNT(n, 0) n = 7–15 is considered. When SW defects are introduced into pure CNT(n, 0), the obtained results indicate that the electron mobilities of 3N + 1 and 3N + 2 group structures will increase significantly, and the carrier transport properties will be enhanced. However, the presence of SV or DV defects will increase the effective carrier mass of pure CNT(n, 0). In these instances, the electron and hole mobility in the majority of structures will decrease.
Published Version
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