Electronic Properties of Carbon Nanotubes Calculated from Density Functional Theory and the Empirical pi-Bond Model

Details Electronic Properties of Carbon Nanotubes Calculated from Density Functional Theory and the Empirical pi-Bond Model Electronic Properties of Carbon Nanotubes Calculated from Density Functional Theory and the Empirical pi-Bond Model

2007-04-09

arxiv.org/abs/0704.1168v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

J. Computational Electronics (accepted, 20 February 2007)

Scientific paper

The validity of the DFT models implemented by FIREBALL for CNT electronic device modeling is assessed. The effective masses, band gaps, and transmission coefficients of semi-conducting, zigzag, (n,0) carbon nanotubes (CNTs) resulting from the ab initio tight-binding density functional theory (DFT) code FIREBALL and the empirical, nearest-neighbor pi-bond model are compared for all semiconducting n values 5 <(=) n <(=) 35. The DFT values for the effective masses differ from the pi-bond values by +(-) 9% over the range of n values, 17 <(=) n <(=) 29, most important for electronic device applications. Over the range 13 <(=) n <(=) 35, the DFT bandgaps are less than the empirical bandgaps by 20-180 meV depending on the functional and the n value. The pi-bond model gives results that differ signifcantly from the DFT results when the CNT diameter goes below 1 nm due to the large curvature of the CNT. The pi-bond model quickly becomes inaccurate away from the bandedges for a (10, 0) CNT, and it is completely inaccurate for n <(=) 8.

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