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中文摘要：
基于第一性原理计算,研究了B/N掺杂对宽度为Na=3p＋2=11的扶手椅（Armchair）型石墨烯纳米带电子结构和输运性质的影响.杂质的存在使得扶手椅型石墨烯纳米带的能隙增大,并在能隙中出现了一条局域的杂质态能带,杂质的位置也影响其能带结构.另外,杂质的存在还引起输运过程中的电子共振散射,其特点与掺杂种类、掺杂位置和结构对称性有关.
英文摘要：
The electronic structure and transport properties of armchair graphene nanoribbons（AGNRs） with B/N dopant are studied by using the first-principles calculation.It is shown that because of the existence of the dopant,there is an impurity band in the energy gap of armchair graphene nanoribbons and their energy gaps increase.The band structures depend also on the position of the dopant.In addition,the existence of the dopant yields resonant backscattering in the charge transport,whose features are strongly dependent on the types,the position of the dopant and the symmetry of the structure.
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