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First-principles study of C₆₀ and C₆₀F₃₆ as transfer dopants for p-type diamond

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon

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Abstract

Ab initio density-functional-theory has been used to investigate transfer doping between C60 monolayers and the hydrogenated (100) diamond surface. An electron transfer from diamond to C60 is predicted for a C60 coverage of around one monolayer, and the possibility of electron transfer is expected to increase for higher coverages, leading to an accumulation of holes at the diamond surface. It has been found that the greater electron affinity of fluorinated C60 is likely to enhance the effect. Results are reported on the structural and electronic properties of isolated C60 and C60F36 molecules, solid C 60, and a monolayer of each material adjacent to the (100)-(2 × 1):H diamond surface.

Publication metadata

Author(s): Sque SJ, Jones R, Goss JP, Briddon PR, Oberg S

Publication type: Article

Publication status: Published

Journal: Journal of Physics: Condensed Matter

Year: 2005

Volume: 17

Issue: 2

Pages: L21-L26

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd.

URL: http://dx.doi.org/10.1088/0953-8984/17/2/L03

DOI: 10.1088/0953-8984/17/2/L03

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