• 文献标题:   Quantum Transport in Graphene Nanoribbons: Effects of Edge Reconstruction and Chemical Reactivity
  • 文献类型:   Article
  • 作  者:   DUBOIS SMM, LOPEZBEZANILLA A, CRESTI A, TRIOZON F, BIEL B, CHARLIER JC, ROCHE S
  • 作者关键词:   graphene nanoribbon, quantum transport, edge reactivity, densityofstate
  • 出版物名称:   ACS NANO
  • ISSN:   1936-0851
  • 通讯作者地址:   Catholic Univ Louvain
  • 被引频次:   60
  • DOI:   10.1021/nn100028q
  • 出版年:   2010

▎ 摘  要

We present first-principles transport calculations of graphene nanoribbons with chemically reconstructed edge profiles. Depending on the geometry of the defect and the degree of hydrogenation, spectacularly different transport mechanisms are obtained. In the case of monohydrogenated pentagon (heptagon) defects, an effective acceptor (donor) character results in strong electron-hole conductance asymmetry. In contrast, weak backscattering is obtained for defects that preserve the benzenoid structure of graphene. Based on a tight-binding model derived from ab initio calculations, evidence for large conductance scaling fluctuations are found in disordered ribbons with lengths up to the micrometer scale.