Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes.
Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes.
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DOI：
10.1063/1.2150213
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发表时间：
2006-01
期刊：
影响因子：
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通讯作者：
V. Barone;J. Peralta;J. Uddin;G. Scuseria
中科院分区：
文献类型：
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作者：
V. Barone;J. Peralta;J. Uddin;G. Scuseria
我们提出了一个详细的研究的功函数的原始和掺杂的单壁碳纳米管（SWCNTs）使用一种新的屏蔽交换混合密度泛函。我们发现，直径大于0.9 nm的单壁碳纳米管趋于渐近和顺利的石墨烯极限为4.6 eV。另一方面，窄管的功函数表现出很强的依赖于它们的直径和手征角。浓度为1%至2%的硼或氮掺杂不仅通过在费米能级周围引入新的状态来改变电子行为，而且还产生可以在3.9（N掺杂）和5.2 eV（B掺杂）之间变化的功函数的显著变化。
We present a detailed study of the work function of pristine and doped single-walled carbon nanotubes (SWCNTs) using a novel screened exchange hybrid density functional. We find that SWCNTs with diameters larger than 0.9 nm tend asymptotically and smoothly to the graphene limit of 4.6 eV. On the other hand, the work function of narrow tubes exhibits a strong dependence on their diameter and chiral angle. Boron or nitrogen doping, with concentrations from 1% to 2%, not only changes the electronic behavior by introducing new states around the Fermi level, but also produces a significant change of the work function that can vary between 3.9 (N doping) and 5.2 eV (B doping).