摘要
利用第一性原理的电子结构和输运性质计算方法,研究了扶手椅(armchair)型单层石墨纳米带(具有锯齿边缘)的电子结构和输运性质及其边缘空位缺陷效应.研究发现,完整边缘的扶手椅型石墨纳米带是典型的金属性纳米带,边缘空位缺陷的存在对扶手椅型纳米带能带结构有一定的影响,但并不彻底改变其金属性特征.
Using first-principles electronic structure and transport calculations the electronic structure and transport properties of single layer armchair graphene nanoribbons with zigzag edges and the effect of edge-vacancy defects were investigated. It was shown that perfect armchair graphene nanoribbons were metallic ribbons. Though the electronic band structure may be affected by the edge-vacancy defects, they remain the metallic characteristic.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2008年第2期328-332,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(50504017)
湖南省自然科学基金(07JJ3102)
中南大学理科发展基金(08SDF02)资助项目
关键词
石墨纳米带
空位缺陷
电子结构
输运性质
Graphene nanoribbons
Vacancy defects
Electronic structure
Transport property