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

作　　者：李昭宁[1] 王六定[1] 王小冬[1] 席彩萍[1] 沈中元[1] 赵景辉[1] 吴宏景[1] 

机构地区：[1]西北工业大学理学院,西安710129

出　　处：《人工晶体学报》2011年第1期48-52,共5页Journal of Synthetic Crystals

基　　金：国家自然科学基金(50771082;60776822)资助项目

摘　　要：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.

关 键 词：化学掺杂 石墨纳米带 第一性原理 

分 类 号：O469[理学—凝聚态物理]