Surface Transfer Doping in MoO/Hydrogenated Diamond Heterostructure.

Surface transfer doping is proposed to be a potential solution for doping diamond, which is hard to dope for applications in high-power electronics. While MoO is found to be an effective surface electron acceptor for hydrogen-terminated diamond with a negative electron affinity, the effects of commonly existing oxygen vacancies remain elusive. We have performed reactive molecular dynamics simulations to study the deposition of MoO on a hydrogenated diamond (111) surface and used first-principles calculations based on density functional theory to investigate the electronic structures and charge transfer mechanisms. We find that MoO is an effective surface electron acceptor and the spatial extent of doped holes in hydrogenated diamond is extended, promoting excellent transport properties. Charge transfer is found to monotonically decrease with the level of oxygen vacancy, providing guidance for engineering of the surface transfer doping process.