Abstract
Ab initio density-functional theory is used to determine the suitability for transfer doping of diamond surfaces with various hydrogen and oxygen terminations. Transfer doping of the hydrogenated (0 0 1) diamond surface with C 60 is investigated, and electron transfer from diamond to C 60 (leaving a hole layer near the diamond surface) is predicted for a C 60 coverage of about one monolayer. The efficiency of electron transfer is expected to increase for higher coverages. It is also shown that the greater electron affinity of fluorinated C 60 is likely to enhance the effect, in that C 60 F 36 can extract electrons from hydrogenated diamond at much lower coverages. The consequences of oxygenation of the diamond surface on the transfer-doping properties of C 60 are also investigated.
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