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Modelling the effect of doping metallic carbon nanotubes on their ability to transfer-dope diamond

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.

Publication metadata

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


DOI: 10.1002/pssa.200776308

Library holdings: Search Newcastle University Library for this item

ISBN: 18626319