Cs doping effects on electronic structure of thin nanotubes
Cs doping effects on electronic structure of thin nanotubes
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DOI：
10.1016/j.commatsci.2005.03.024
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发表时间：
2006-05
影响因子：
3.3
通讯作者：
M. Khazaei;A. Farajian;H. Mizuseki;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
M. Khazaei;A. Farajian;H. Mizuseki;Y. Kawazoe
利用从头算密度泛函模拟方法，研究了未掺杂和Cs掺杂的帽和茎(5，5)纳米管的能态局域化和电子结构的变化。尽管原始的盖子结构具有半导体特性，但掺杂的盖子结构是金属的。对于(5，5)茎，Cs碰撞产生的悬挂键导致在赝隙内产生额外的态，从而增加了费米能级的态密度。Cs掺杂盖层结构的费米能级附近的局域化和功函数的降低使其更适合于场发射。
Using ab initio density functional simulations, we investigate the localization of energy states and the changes of the electronic structures in pristine and Cs-doped cap and stem (5,5) nanotubes. Although the pristine capped structure has a semiconducting character, the doped capped structures are metallic. For the (5,5) stem, the dangling bonds created as a result of Cs collisions result in generation of extra states within the pseudogap, such that the density of states at Fermi energy is increased. The localization of the states near the Fermi energy at the cap, and the reduction of the work functions of Cs-doped capped structures make them suitable for field emission.