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Calculated electron affinity and stability of halogen-terminated diamond

Lookup NU author(s): Dr Amit Tiwari, Dr Jon Goss, Professor Patrick Briddon, Professor Nick Wright, Dr Alton Horsfall, Richard Jones, Dr Mark Rayson

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Abstract

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.


Publication metadata

Author(s): Tiwari AK, Goss JP, Briddon PR, Wright NG, Horsfall AB, Jones R, Pinto H, Rayson MJ

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2011

Volume: 84

Issue: 24

Pages: 245305

Print publication date: 09/12/2011

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.84.245305

DOI: 10.1103/PhysRevB.84.245305


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