Electronic structure of boron-doped carbon nanotubes
Electronic structure of boron-doped carbon nanotubes
复制标题
DOI：
10.1103/physrevb.77.165417
复制
发表时间：
2008-04
影响因子：
3.7
通讯作者：
T. Koretsune;S. Saito
中科院分区：
文献类型：
--
作者：
T. Koretsune;S. Saito
采用基于密度泛函理论的第一性原理方法研究了硼掺杂单壁碳纳米管。计算了总能量、能带结构和态密度。从不同直径的硼掺杂纳米管的形成能可以看出，管越窄，用硼原子取代碳原子所需的能量成本越小。利用在（10，0）管中不同掺杂率的结果，我们将结果外推到低硼浓度极限，发现受主杂质能级的电离能约为0.2eV。此外，我们还讨论了费米能级态密度与掺杂率的关系，这对实现超导性是很重要的。
We study boron-doped single-walled carbon nanotubes by using first-principles methods based on the density functional theory. The total energy, band structure, and density of states are calculated. From the formation energy of boron-doped nanotubes with different diameters, it is found that a narrower tube needs a smaller energy cost to substitute a carbon atom with a boron atom. By using the result of different doping rates in the (10,0) tube, we extrapolate the result to low boron density limit and find that the ionization energy of the acceptor impurity level should be approximately 0.2 eV. Furthermore, we discuss the doping rate dependence of the density of states at the Fermi level, which is important to realize superconductivity.