Open AccessFirst-principles calculations of the electronic transport in Au-Si-Au junctions
Author(s) -
Fu-Ti Liu,
Yan Cheng,
Fu-Bin Yang,
Cheng Xiao-hong,
Xiang-Rong Chen
Publication year - 2013
Publication title -
acta physica sinica
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.107401
Subject(s) - conductance , asymmetry , condensed matter physics , silicon , materials science , electron transport chain , density functional theory , atom (system on chip) , biasing , voltage , physics , optoelectronics , chemistry , quantum mechanics , biochemistry , computer science , embedded system
The transport property of silicon sandwiched between Au (100) and Au (100) is investigated with a combination of density functional theory and non-equilibrium Green's function method. It is found that the conductance decreases with distance increasing. When dz =9.72 Å, the structure of junctions is the most stable and the conductance is 1.227G0 (G0=2e2/h) , which is contributed by the px, py and pz electron orbits of silicon atom. The I-V curve of junctions in stable station show linear characteristics under external bias vottage. With the increase of an external positive and negative voltage, the conductance decreases slightly, and the asymmetry change appears.