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Lookup NU author(s): Professor Patrick Briddon
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Previous theoretical work indicates that carbon nanotubes (CNTs) may, like C60 and C60Fx, act as transfer dopants for diamond; that is, they are capable of extracting electrons from a hydrogen-terminated diamond substrate, effectively doping the near-surface region of the diamond p-type. In the present study, the effect of functionalising/doping the CNTs on their electron-extraction efficiency has been investigated, using ab-initio density-functional theory. Pristine, fluorine-doped, and potassium-doped (8,8) CNTs have been modelled both in isolation and lying prone on the (001) - (2 × 1): H surface of diamond. The total energies of the relaxed systems suggest that the CNTs are positively bound to the diamond substrate, while the structures and charge densities indicate that only physisorption has occurred. The electronic band structures are indicative of an enhanced electron transfer following fluorination of the CNT, while potassium doping of the CNT has destroyed the transfer-doping effect. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.
Author(s): Sque SJ, Ewels CP, Jones R, Briddon PR
Publication type: Conference Proceedings (inc. Abstract)
Publication status: Published
Conference Name: Physica Status Solidi (A) Applications and Materials: International Hasselt Diamond Workshop
Year of Conference: 2007
Pages: 2898-2902
ISSN: 1862-6300
Publisher: Wiley-Blackwell
URL: http://dx.doi.org/10.1002/pssa.200776308
DOI: 10.1002/pssa.200776308
Library holdings: Search Newcastle University Library for this item
ISBN: 18626319
