Abstract
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 π-bond model are compared for all semiconducting n values 5≤n≤35. The DFT values for the effective masses differ from the π-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 π-bond model gives results that differ significantly from the DFT results when the CNT diameter goes below 1 nm due to the large curvature of the CNT. The π-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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Shah, D., Bruque, N.A., Alam, K. et al. Electronic properties of carbon nanotubes calculated from density functional theory and the empirical π-bond model. J Comput Electron 6, 395–400 (2007). https://doi.org/10.1007/s10825-007-0147-5
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DOI: https://doi.org/10.1007/s10825-007-0147-5