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Thermodynamic stability and electronic properties of F- and Cl-terminated diamond
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
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2012 (English)In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 9, p. 1709-1714Article in journal (Refereed) Published
Abstract [en]

The chemical termination of diamond has important consequences for its electrical and chemical properties. Despite the impressive potential for various scientific and technological applications, halogen termination of diamond is not fully understood. We find using first principle atomistic simulation that 100% fluorinated diamond (100) surface exhibit a chemically stable positive electron affinity of 2.13 eV, whereas 100% chlorination is energetically unfavourable. The positive electron affinity of halogenated diamond generally increases with increasing surface coverage. For mixed halogen and hydrogen termination, a wide range of negative and positive electron affinities can be achieved theoretically by varying the relative concentrations of adsorbed species.

Place, publisher, year, edition, pages
2012. Vol. 209, no 9, p. 1709-1714
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Computational Mathematics
Research subject
Scientific Computing
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URN: urn:nbn:se:ltu:diva-8385DOI: 10.1002/pssa.201200025ISI: 000308942100014Scopus ID: 2-s2.0-84866378193Local ID: 6e442ad2-98c2-4e0d-8419-dd8e4744d7f2OAI: oai:DiVA.org:ltu-8385DiVA, id: diva2:981277
Note
Validerad; 2012; 20120810 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Rayson, Mark

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