Abstract

This work evaluates the effect of doping on pristine double-walled boron nitride nanotube in different doping positions. We implemented density functional theory to investigate the electronic properties of doped double-walled boron nitride nanotubes. To cover all possible doping positions, ten different doping cases were included. We noticed that the electronic properties of double-walled boron nitride nanotubes crucially depend on doping site, whether the carbon atom replaced the boron or nitrogen atom and the dopant concentration as well. In addition, doping the double-walled boron nitride nanotube creates deformation in the nanotube structure. Such structural deformation as well as inter-wall interaction directly affects the electronic properties of the nanostructure. Different band gap values were obtained in such away insulator-semiconductor phase transition as well as insulator-narrow gap semiconductor phase transition were achieved. For instance, when nitrogen atom replaced by carbon atom in inner wall the obtained band gap values was 0.338 eV, however, when boron atom replaced by carbon atom in inner wall the obtained band gap value was 2.030 eV. Such band gap variations will be suitable for different electronic applications.

中文翻译：

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调整碳掺杂双壁氮化硼纳米管的电子特性：密度泛函理论

摘要

这项工作评估了在不同掺杂位置掺杂对原始双壁氮化硼纳米管的影响。我们实施了密度泛函理论来研究掺杂双壁氮化硼纳米管的电子特性。为了涵盖所有可能的兴奋剂位置，包括十种不同的兴奋剂案例。我们注意到双壁氮化硼纳米管的电子特性关键取决于掺杂位点，碳原子是否取代硼或氮原子以及掺杂剂浓度。此外，掺杂双壁氮化硼纳米管会在纳米管结构中产生变形。这种结构变形以及壁间相互作用直接影响纳米结构的电子特性。在这种远离绝缘体-半导体相变和绝缘体-窄带隙半导体相变中获得了不同的带隙值。例如，当内壁中的氮原子被碳原子取代时，得到的带隙值为0.338 eV，然而，当内壁中的硼原子被碳原子取代时，得到的带隙值为2.030 eV。这种带隙变化将适用于不同的电子应用。