• 文献标题:   Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   SARIKAVAKLISESIVDIN B, LISESIVDIN SB, OZBAY E
  • 作者关键词:   ruthenium, doping, termination, passivation
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976
  • 通讯作者地址:   Gazi Univ
  • 被引频次:   11
  • DOI:   10.1080/00268976.2012.678905
  • 出版年:   2012

▎ 摘  要

We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, one-dimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6 meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.