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Boron and nitrogen codoping effect on transport properties of carbon nanotubes

机译：硼和氮共掺杂对碳纳米管传输性能的影响

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This paper reports a theoretical study of the effect of boron and nitrogen codoping on the transport properties of carbon nanotubes (CNTs) at the mesoscopic scale. A new tight-binding parametrization has been set up, based on density functional theory calculations, that enables a reliable description of the electronic structure of realistic BN-doped CNTs. With this model, we have carried out a deep analysis of the electronic mean free path (MFP) exhibited by these nanostructures. The MFP is highly sensitive to the geometry of the scattering centers. We report that the relative distance between B and N atoms in the network influences drastically the electronic conduction. Moreover, we point out that the scattering induced by small hexagonal BN domains in the carbon network is less important than the BN-pair case.
机译：本文报道了介观尺度下硼和氮共掺杂对碳纳米管（CNT）传输特性影响的理论研究。基于密度泛函理论计算，已经建立了一种新的紧密结合参数化，可以可靠地描述现实的BN掺杂CNT的电子结构。使用此模型，我们对这些纳米结构所展现的电子平均自由程（MFP）进行了深入分析。 MFP对散射中心的几何形状高度敏感。我们报告说，网络中B和N原子之间的相对距离会极大地影响电子传导。此外，我们指出，碳网络中由小六角形BN域引起的散射不如BN对对重要。

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