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Calculated electron affinity and stability of halogen-terminated diamond
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
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2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 24, article id 245305Article in journal (Refereed) Published
Abstract [en]

The chemical termination of diamond has a dramatic impact on its electrical and chemical properties, where hydrogen and oxygen termination produce negative and positive electron affinities, respectively. However, the impact of halogen termination is not fully understood. We show that for low-index surfaces, 100% fluorinated surfaces exhibit chemically stable positive electron affinities in the 1.17 to 2.63 eV range, whereas 100% chlorination is energetically unfavorable. At lower coverage the positive electron affinity is smaller, being a combination of halogen-terminated and unterminated sites. For mixed halogen and hydrogen termination, a wide range of negative and positive electron affinities can be achieved by varying the relative concentrations of adsorbed species.

Place, publisher, year, edition, pages
2011. Vol. 84, no 24, article id 245305
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3116DOI: 10.1103/PhysRevB.84.245305Local ID: 0e7a0e03-d1d2-49d6-89c2-791238c7b50aOAI: oai:DiVA.org:ltu-3116DiVA: diva2:975972
Note

Validerad; 2011; 20111214 (rayson)

Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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