|First principles calculation on quantum transport of Au-Si-3-Au nanoscale junction|
|F. T. Liu; Y. Cheng; F. B. Yang; X. R. Chen
|Source Publication||European Physical Journal D
|Abstract||We comparatively investigate the effect of contact geometry of Si-3 cluster sandwiched between Au (100) electrodes on electron transport, using density functional theory combined with non-equilibrium Green's function. We simulate the Au-Si-3-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.|
|description.department||[liu, fu ti
; cheng, yan
; yang, fu bin
; chen, xiang rong] sichuan univ, coll phys sci & technol, key lab high energy dens phys & technol, minist educ, chengdu 610064, peoples r china. [liu, fu ti] yibin univ, coll phys & elect engn, yibin 644000, peoples r china. [chen, xiang rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.
; cheng, y (reprint author), sichuan univ, coll phys sci & technol, key lab high energy dens phys & technol, minist educ, chengdu 610064, peoples r china.
F. T. Liu,Y. Cheng,F. B. Yang,et al. First principles calculation on quantum transport of Au-Si-3-Au nanoscale junction[J]. European Physical Journal D,2014,68(1).
F. T. Liu,Y. Cheng,F. B. Yang,&X. R. Chen.(2014).First principles calculation on quantum transport of Au-Si-3-Au nanoscale junction.European Physical Journal D,68(1).
F. T. Liu,et al."First principles calculation on quantum transport of Au-Si-3-Au nanoscale junction".European Physical Journal D 68.1(2014).
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