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Electron Transport in Silicon Nanoscale Junctions
LIU Futi, CHENG Yan, YANG Fubin, CHENG Xiaohong, CHEN Xlangrong
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2013, 30 (6):
943-948.
Electron transport in a linear atomic chain composed of 3 silicon atoms and sandwiched between gold electrodes is investigated with combination of density functional theory and non-equilibrium Green's function method. Relationship of conductance with distance is calculated. It shows that:At a distance of 1.584 nm, binding energy of junctions is minimum, structure is the most stable, Si-Si bond length is 0.216 nm, Si-Au bond length is 0.227 nm, conductance is 0.729 G0(G0=2e2/h), electron transport channels mainly consist of px, py orbital electrons of Si atoms. With increase of voltage conductance decreases and I-V curve of nanoscale junctions at equilibrium position shows linear feature.
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