Band structure of boron doped carbon nanotubes

Details Band structure of boron doped carbon nanotubes Band structure of boron doped carbon nanotubes

2003-11-07

arxiv.org/abs/cond-mat/0311169v1

AIP Conference Proceedings 685, 402 (2003)

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1063/1.1628059

We present {\it ab initio} and self-consistent tight-binding calculations on the band structure of single wall semiconducting carbon nanotubes with high degrees (up to 25 %) of boron substitution. Besides a lowering of the Fermi energy into the valence band, a regular, periodic distribution of the p-dopants leads to the formation of a dispersive ``acceptor''-like band in the band gap of the undoped tube. This comes from the superposition of acceptor levels at the boron atoms with the delocalized carbon $\pi$-orbitals. Irregular (random) boron-doping leads to a high concentration of hybrids of acceptor and unoccupied carbon states above the Fermi edge.

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