中南大学学报（自然科学版）2012，Vol.43Issue(9)：3510-3516,7.
空位缺陷对zigzag型石墨烯纳米带电子结构的影响
Effect of defect on electronic properties of zigzag graphene nanoribbons
摘要
Abstract
Using the ab initio density-functional theory method, the electronic structures of zigzag graphene nanoribbons(ZGNRs) with different numbers of carbon defects were calculated. The results show that all of the defected structures are quasi-metallicity, and the electronic structure characteristics depend on the number of the defected carbons and unsaturated degree of defect position in ZGNRs. The defected bands can be introduced by the states of defects and also there are three energy bands close to Feimi level when the number of defected carbons is odd, otherwise there are only two energy bands for even. With the increase of the number of defected carbons, the peaks of density of states near Fermi level decrease.关键词
zigzag石墨烯纳米带/空位缺陷/电子结构Key words
zigzag graphene nanoribbons/vacancy defects/electronic properties分类
数理科学引用本文复制引用
徐慧,张丹,陈灵娜..空位缺陷对zigzag型石墨烯纳米带电子结构的影响[J].中南大学学报（自然科学版）,2012,43(9):3510-3516,7.基金项目
高等学校博士点专项科研基金资助项目(20070533075) （20070533075）
国防科工委基础科研项目(ZNDX2008195) （ZNDX2008195）
湖南省科技计划项目(2009FJ3004) （2009FJ3004）
