• 文献标题:   Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density
  • 文献类型:   Article
  • 作  者:   WILHELM J, WALZ M, EVERS F
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Karlsruhe Inst Technol
  • 被引频次:   22
  • DOI:   10.1103/PhysRevB.89.195406
  • 出版年:   2014

▎ 摘  要

We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, NC, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current patterns ("streamlines") with threefold periodicity in NC. They arise as a consequence of quantum confinement in the transverse flow direction. Neighboring streamlines are separated by stripes of almost vanishing flow. As a consequence, the response of the current to functionalizing adsorbates is very sensitive to their placement: adsorbates located within the current filaments lead to strong backscattering, while adsorbates placed in other regions have almost no impact at all.