Abstract In this work, we implemented density function theory to investigate the structural and the electronic properties of nitrogen doped single walled carbon nanotube under different orientations of Stone Wales defect. We have found that, the doped defected structures are more stable than the non-doped defected structures. Furthermore, doping defected carbon nanotubes with a nitrogen atom has significantly narrowed the band gap and slightly shifted the Fermi level toward the conduction band. Moreover, nitrogen substitution creates new band levels just above the Fermi level which exemplifies an n-type doping. However, the induced band gap is indirect band gap compared to direct band gap as in pristine carbon nanotubes. Furthermore, the electronic and structural properties of nitrogen doped carbon nanotube with Stone Wales defects is crucially affected by the dopant site as well as the orientations of Stone Wales defects.

中文翻译：

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置换掺杂对具有斯通威尔士缺陷的碳纳米管电子特性的影响：密度泛函计算

摘要 在这项工作中，我们应用密度函数理论来研究在不同取向的斯通威尔士缺陷下氮掺杂单壁碳纳米管的结构和电子特性。我们发现，掺杂缺陷结构比非掺杂缺陷结构更稳定。此外，用氮原子掺杂有缺陷的碳纳米管显着缩小了带隙，并使费米能级略微向导带移动。此外，氮取代在费米能级之上产生了新的能带能级，这体现了 n 型掺杂。然而，与原始碳纳米管中的直接带隙相比，诱导带隙是间接带隙。此外，