硼氮掺杂碳纳米管的电子输运性能

The electronic transport properties for B/N doped carbon nanotube

基于密度泛函理论的第一性原理,我们采用碳纳米管做电极,且纳米管一端与半个C60连接,两纳米管之间用烷链连接,构建了电子器件,通过在C60上进行硼氮掺杂,发现器件具有明显的整流效应.进一步研究了不同长度烷链的电子输运性能,发现选择合适的碳链长度,有利于提高器件的整流系数.

By using the first-principles method based on the density-functional theory , the electronic transport properties of for the systems consisting of the carbon nanotubes ,B/N doped CNT caps （ derived from half of a C60 molecule ） and alkane chains .The rectification can be expected with different length of alkane chains,and the appropriate length of carbon chain can improve the rectifier coefficient .