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We report a detailed experimental and theoretical study on the electronic and optical properties of highly boron-substituted (up to 15at.%) 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 0.4eV 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.We acknowledge financial support from the EU: IST Project SATURN and Research Training Network COMELCAN (Grant No. HPRN-CT-2000-00167), and from the DFG (Project PI 440). G.G.F. thanks for financial support by the EU Marie Curie programm. L.W. and A.R. acknowledge additional support by Spanish MCyT (Grant Nos. MAT2001-0946 and MAT2002-04499) and by the University of the\udBasque Country (Grant No. 9/UPV 00206.215-13639/2001).Peer reviewe

physical review b

Formation and electronic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>BC</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>single-wall nanotubes upon boron substitution of carbon nanotubes

Formation and electronic properties ofBC3single-wall nanotubes upon boron substitution of carbon nanotubes