• 文献标题:   Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study
  • 文献类型:   Article
  • 作  者:   WANG ZF, LI QX, ZHENG HX, REN H, SU HB, SHI QW, CHEN J
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Univ Sci Technol China
  • 被引频次:   137
  • DOI:   10.1103/PhysRevB.75.113406
  • 出版年:   2007

▎ 摘  要

We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the graphene nanoribbon (GNR) edge have considerable changes when edge carbon atoms are bounded to different atoms. By introducing a phenomenological hopping parameter t(1) for nearest-neighbor hopping to represent various chemical edge modifications, we investigated the electronic structural changes of nanoribbons with different widths based on the tight-binding scheme. Theoretical results show that addends can change the band structures of armchair GNRs and even result in observable metal-to-insulator transition.