Transfer doping of diamond: Buckminsterfullerene on hydrogenated, hydroxylated, and oxygenated diamond surfaces

A monolayer of buckminsterfullerene (C₆₀) has been modelled on hydrogenated, hydroxylated (–OH-terminated), and oxygenated diamond surfaces using ab-initio, density-functional-theory calculations, with a view to assessing the likelihood of transfer doping in each case. The C₆₀ layer is predicted to spontaneously extract electrons from the hydrogenated surface, although on the hydroxylated surface there is an energy gap of ∼1 eV preventing a similar electron transfer. With the fully oxygenated surface, there is a gap to electron transfer of ∼4 eV, effectively prohibiting the transfer-doping effect. In each case, the molecule causes only very little disturbance to the substrate, although chemical reaction remains a significant possibility.