• 文献标题:   Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects
  • 文献类型:   Article
  • 作  者:   ROSENKRANZ N, TILL C, THOMSEN C, MAULTZSCH J
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Tech Univ Berlin
  • 被引频次:   20
  • DOI:   10.1103/PhysRevB.84.195438
  • 出版年:   2011

▎ 摘  要

We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization, i.e., a high ratio of edge atoms being hydroxylized, proves to be particularly stable. An important consequence of the geometric deviations is a severe reduction of the band gap of the investigated 7-AGNR. This shift follows a linear dependence on the number of added hydroxyl groups per unit cell and thus offers the prospect of a tunable band gap by edge functionalization. We furthermore cover the behavior of characteristic phonons for the ribbon itself as well as fingerprint modes of the hydroxyl groups. A large downshift of prominent Raman active modes allows the experimental determination of the degree of edge functionalization.