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Lookup NU author(s): Professor Patrick Briddon
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Ab initio density-functional-theory calculations have been performed to determine the structural and electronic properties of the (100) diamond surface with various hydrogen and oxygen terminations. Total energies indicate that an -OH-terminated surface is favoured over an oxygenated surface plus gas-phase hydrogen. Ionisation potentials and electron affinities (EAs) are reported for the different systems, and the distinction is made between bulk- and surface-related properties. A first-order correction is used to offer estimated surface EAs. A negative bulk EA is found for surfaces terminated with -H and -OH groups, although many surfaces have deep traps which can act as positive EA in the absence of band bending. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA.
Author(s): Sque SJ, Jones R, Briddon PR
Publication type: Conference Proceedings (inc. Abstract)
Publication status: Published
Conference Name: 10th International Workshop on Surface and Bulk Defects in CVD Diamond Films
Year of Conference: 2005
Pages: 2091-2097
ISSN: 1862-6300
Publisher: Physica Status Solidi (A) Applications and Materials
URL: http://dx.doi.org/10.1002/pssa.200561911
DOI: 10.1002/pssa.200561911
Library holdings: Search Newcastle University Library for this item
ISBN: 18626319
