基于第一性原理计算,研究了掺杂对锯齿形石墨烯纳米带电子输运性质的影响.研究发现,掺杂原子种类、掺杂位置的不同将对电子输运产生极大的影响.当中间散射区域的中心C原子被B杂质原子代替时,在电子输运谱的费米能级以下会出现一个零透射的波谷,而另一侧则不变;当带中心杂质为N原子时情况正好相反.零透射波谷的出现意味着有带隙产生,即发生了从金属到半导体的转变.当杂质原子从中心位置移到带边缘时,波谷将移到费米能级的另一侧,从而引起从受主到施主特征的转变,这是杂质原子的束缚态与边缘态相互作用的结果.
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