Origin of two-dimensional hole gas at the hydrogen-terminated diamond surfaces: Negative interface valence-induced upward band bending.

• H-diamond surfaces have considerable potential for the field of electronic devices by virtue of the capability to form a high density of 2DHG. • The mechanism for the formation of 2DHG on H-diamond surfaces has not been completely elucidated as yet. • We establish ingenious theoretical models and provide compelling theoretical insight into the surface transfer doping model. • An interface with negative charges can induce an upward band bending on the H-diamond side. The surface transfer doping model has been extensively adopted as a mechanism to account for the generation of hole accumulation layers below hydrogen-terminated diamond (H-diamond) surfaces. To achieve effective surface transfer doping, surface electron acceptor materials with high electron affinity (EA) are required to produce a high density of two-dimensional hole gas (2DHG) on the H-diamond subsurface. We have established ingenious theoretical models to demonstrate that even if these solid materials do not have a high EA value, they remain capable of absorbing electrons from the H-diamond surface by forming a negatively charged interface to act as a surface electron acceptor in the surface transfer doping model. Our calculations, particularly for the local density of states, provide compelling evidence that the effect of an interface with negative charges induces an upward band bending on the H-diamond side. Furthermore, the valence band maximum of the diamond atoms at the interface crosses the Fermi level, giving rise to strong surface transfer p-type doping. These results give a strong theoretical interpretation of the origin of 2DHG on H-diamond surfaces. The proposed guidelines contribute to further improvements in the performance of 2DHG H-diamond field effect transistors. [Display omitted] [ABSTRACT FROM AUTHOR]