化学掺杂Armchair石墨纳米带的第一性原理研究

First-Principles Study on Chemical-doped Graphene Nanoribbons with Armchair Edges

本文利用第一性原理研究了化学掺杂(N和B)对Armchair石墨纳米带(AGNR)电子性质的影响。结果发现:N和B原子有不同的最佳掺杂位置,掺杂使AGNR分别成为n型或p型半导体。纳米带宽度不同时,掺杂对AGNR电子结构如能级、能隙、轨道分布等有不同影响。

The effects of chemical（nitrogen or boron） doping on electronic properties of graphene nanoribbons with armchair edges（AGNR） had been investigated by first-principles based on the Density Functional Theory.The calculations indicate that the most favorable doping sites are different for various doping atoms.Accordingly,the doped systems are transformed into n-or p-type semiconductors.However,for AGNR with diverse widths,the chemical doping has distinct effects on the electronic structures,such as energy levels,energy gap,orbital distributions,etc.