First Principles Study of Work Functions of Double Wall Carbon Nanotubes

Details First Principles Study of Work Functions of Double Wall Carbon Nanotubes First Principles Study of Work Functions of Double Wall Carbon Nanotubes

2006-01-20

arxiv.org/abs/cond-mat/0601479v1

Physics

Condensed Matter

Materials Science

11 pages, 3 figures, to appear as rapid communication on Physical Review B

Scientific paper

10.1103/PhysRevB.73.081401

Using first-principles density functional calculations, we investigated work functions (WFs) of thin double-walled nanotubes (DWNTs) with outer tube diameters ranging from 1nm to 1.5nm. The results indicate that work function change within this diameter range can be up to 0.5 eV, even for DWNTs with same outer diameter. This is in contrast with single-walled nanotubes (SWNTs) which show negligible WF change for diameters larger than 1nm. We explain the WF change and related charge redistribution in DWNTs using charge equilibration model (CEM). The predicted work function variation of DWNTs indicates a potential difficulty in their nanoelectronic device applications.

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