原子与分子物理学报2011，Vol.28Issue(6)：1137-1142,6.DOI:10.3969/j.issn.1000-0364.2011.06.026
边缘修饰的石墨烯纳米带电子特性的第一性原理研究
First-principles calculations of electronic properties for Edge-Modified Graphene Nanoribbons
摘要
Abstract
Zigzag graphene nanoribbons with edges modified by different chemical groups are investigated by first principles calculations. The chemical groups considered include hydrogen, hydroxyl, ketone, and combination of hydrogen and hydroxyl. Band structures, DOS and charge difference density have been calculated. The results show that, the effect of different groups could be essentially ascribed to different types of edge. The structures of sp2 type have little influence on electron state of the inner atoms of GNRs whose metallicity still remains. However the structures of sp3 type generate a band gap which will decrease with the increase of ribbon's width. The shift from metallicity to semiconducting occurs in both structures of GNRs-H2 and GNRs-H2O, while the structure of GNRs-0 remains its metallicity as its Fermi level increases into the conduction band. By using this method of edge hybridization, the GNRs' band structure is prone to be controlled.关键词
石墨烯纳米带/电子特性/密度泛函Key words
graphene nanoribbons/electronic properties/DFT分类
数理科学引用本文复制引用
江帆,何珊..边缘修饰的石墨烯纳米带电子特性的第一性原理研究[J].原子与分子物理学报,2011,28(6):1137-1142,6.基金项目
华中科技大学自主创新研究基金(C2009Q007) （C2009Q007）
