First principles calculation on quantum transport of Au-Si3-Au nanoscale junction

  • Fu Ti Liu
  • Yan Cheng
  • Fu Bin Yang
  • Xiang Rong Chen
Regular Article


We comparatively investigate the effect of contact geometry of Si3 cluster sandwiched between Au (100) electrodes on electron transport, using density functional theory combined with non-equilibrium Green’s function. We simulate the Au-Si3-Au junctions breaking process in four anchoring configurations, obtain the cohesion energy and conductance of junctions as a function of distance d z , compare the change trend of conductance with the net charge transfer of scattering region, and calculate the current-voltage characteristic of junctions at equilibrium position. Our results show that the conductance is sensitive to the coupling morphology and the variation of the two contact distances. It is found that all junctions in equilibrium position have large conductance, the curves of I-V show linear characteristic, the cohesion energy and conductance of junctions in hollow-hollow configuration is the largest.


Clusters and Nanostructures 


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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Fu Ti Liu
    • 1
    • 2
  • Yan Cheng
    • 1
  • Fu Bin Yang
    • 1
  • Xiang Rong Chen
    • 1
    • 3
  1. 1.Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, College of Physical Science and TechnologySichuan UniversityChengduP.R. China
  2. 2.College of Physics and Electronic EngineeringYibin UniversityYibinP.R. China
  3. 3.International Centre for Materials PhysicsChinese Academy of SciencesShenyangP.R. China

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