嵌入锂原子的zigzag型单壁碳纳米管的电子传导特性

运用基于第一性原理的密度泛函理论（DFT）的非平衡格林函数（NEGF）方法对Li原子嵌入后的zigzag型单壁碳纳米管(SWCNT)的电子输运性质进行了研究.在构建和优化了Li原子嵌入的zigzag型单壁碳纳米管的电子输运模型后，研究了该系统的电子传输概率、能态密度、电子透射谱，还研究了电子能量和偏置电压设置与变化对其电子输运特性的影响.结果显示zigzag型单壁碳纳米管嵌入Li原子后，电子输运特性发生了较大变化，具有电子输运拓宽效应和量子台阶复苏效应. 关键词： Li原子 碳纳米管 电子输运 拓宽效应

Electronic conductance of zigzag single wall carbon nanotube with an implanted Li atom

The first principles based on the density functional theory and the nonequilibrium Green's function method are adopted to research the electronic transmission of a zigzag single wall carbon tube with an implanted Li atom. The transmission model is built after optimizing the structure of the single wall carbon nano tube with the implanted Li atom. The electronic transmission and the density of states are obtained. The electronic transmission characteristics are analyzed when the electronic energy and the bias voltage vary. It is found that the conductivity changes obviously as SWCNT is implanted with the Li atom, the electronic transmission band is broadened and the quantum step effect is recovered.