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Calculated electron affinity and stability of halogen-terminated diamond

Tiwari, AK, Goss, JP, Briddon, PR, Wright, NG, Horsfall, AB, Jones, R, Pinto, H and Rayson, MJ (2011) Calculated electron affinity and stability of halogen-terminated diamond Physical Review B - Condensed Matter and Materials Physics, 84 (24).

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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. © 2011 American Physical Society.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Tiwari, AK
Goss, JP
Briddon, PR
Wright, NG
Horsfall, AB
Jones, R
Pinto, H
Date : 9 December 2011
DOI : 10.1103/PhysRevB.84.245305
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:03
Last Modified : 24 Jan 2020 23:21

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