期刊
NANOTECHNOLOGY
卷 25, 期 42, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/25/42/425203
关键词
electronic transport; carbon nanotube; contact; Green's function; density functional theory; extended Huckel theory
资金
- International Research Training Group (Internationales Graduiertenkolleg - German Research Foundation (DFG) [GRK 1215]
- Chinese Ministry of Education
We study quasi-ballistic electron transport in metallic (6, 0) carbon nanotubes (CNTs) of variable length in contact with Al, Cu, Pd, Pt, Ag, and Au electrodes by using the non-equilibrium Green's function formalism in combination with either density functional theory or self-consistent extended Huckel theory. We find good agreement between both. Visualizing the local device density of states of the systems gives a descriptive link between electronic structure and transport properties. In comparison with bare finite and infinite tubes, we show that the electronic structure of short metallic CNTs is strongly modified by the presence of the metallic electrodes, which leads to pronounced size effects in the conductance. The mean conductances and linear response currents allow a ranking of the metals regarding their ability to form low-Ohmic contacts with the nanotube: Ag less than or similar to Au < Cu << Pt approximate to Pd << Al. These findings are contrasted with similar trends in contact distance, binding energy, calculated work function of the metal surfaces, and various results from literature.
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