Journal
PHYSICAL REVIEW B
Volume 84, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.245305
Keywords
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Funding
- BAE Systems
- Engineering and Physical Sciences Research Council (EPSRC) UK
- EPSRC [EP/D068827/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/D068827/1] Funding Source: researchfish
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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.
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