First-principles study of C₆₀ and C₆₀F₃₆ as transfer dopants for p-type diamond

Ab initio density-functional-theory has been used to investigate transfer doping between C₆₀ monolayers and the hydrogenated (100) diamond surface. An electron transfer from diamond to C₆₀ is predicted for a C₆₀ coverage of around one monolayer, and the possibility of electron transfer is expected to increase for higher coverages, leading to an accumulation of holes at the diamond surface. It has been found that the greater electron affinity of fluorinated C₆₀ is likely to enhance the effect. Results are reported on the structural and electronic properties of isolated C₆₀ and C₆₀F₃₆ molecules, solid C₆₀, and a monolayer of each material adjacent to the (100)-(2×1):H diamond surface.