Formation and electronic properties of BC<sub>3</sub> single-wall nanotubes upon boron substitution of carbon nanotubes

Physical Review B 69, 245403 - 6 (2004)

Formation and electronic properties of BC3 single-wall nanotubes upon boron substitution of carbon nanotubes

G. G. Fuentes, E. Borowiak-Palen, M. Knupfer, T. Pichler, J. Fink, L. Wirtz, A. Rubio

We report a detailed experimental and theoretical study on the electronic and optical properties of highly boron-substituted (up to 15 at.%) single-wall carbon nanotubes. Core-level electron energy-loss spectroscopy reveals that the boron incorporates into the lattice structure of the tubes, transferring ,1/2 hole per boron atom into the carbon derived unoccupied density of states. The charge transfer and the calculated Fermi-energy shift in the doped nanotubes evidence that a simple rigid-band model can be ruled out and that additional effects such as charge localization and doping induced band-structure changes play an important role at this high doping levels. In optical absorption a new peak appears at 0.4 eV which is independent of the doping level. Compared to the results from a series of ab initio calculations our results support the selective doping of semiconducting nanotubes and the formation of BC3 nanotubes instead of a homogeneous random boron substitution.

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http://dx.doi.org/10.1103/PhysRevB.69.245403

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