Interface electronic structure and the Schottky barrier at Al-diamond interface: hybrid density functional theory HSE06 investigation

Diamond is regarded as one of the most promising semiconductor materials used for high power devices because of its superior physical and electrical properties, such as wide bandgap, high breakdown electric field, high mobility, and high thermal conductivity. Highpower diamond devices are now receiving much attention. In particular, Schottky diode based on a metal/diamond junction has promising applications, and high breakdown voltage has been achieved, though unfortunately its forward resistance is high. In this paper, the first principles calculations are performed to study the electronic structure of interface and the Schottky barrier height of Al-diamond interface. The projection of the density of states on the atomic orbitals of the interface atoms reveals that the typical Al-induced gap states are associated with a smooth density of states in the bulk diamond band gap region, and these gap states are found to be localized within three atom layers. At the same time, electronic charge transfer makes the Fermi level upgrade on the side of diamond. Besides, the typical Al-induced gap state model gives a simple picture about what determines Schottky barrier height at Al-diamond interface, by assuming an ideal, defect-free and laterally homogeneous Schottky interface in which the only interaction comes from the decay of the electron wave function from the metal into the semiconductor, which in turn induces electronic charges to be rearranged in the region close to the interface. As for the electronic charge transfer, this potential shift can be extracted by subtracting the superimposed planar or macroscopically averaged electrostatic potentials of the Al and diamond surfaces (at frozen atomic positions), from the planar or macroscopically averaged potential of the relaxed Al-diamond interface. The electronic charge transfer suggests that the formation of an interface should be associated with the formation of new chemical bonds and substantial rearrangements of the electron charge density. Especially, we obtain the Schottky barrier height of 1.03 by the first principle, which is in good agreement with the results from phenomenological model and experiment. The research results in this paper can provide a theoretical basis for the research of the metal diamond Schottky junction diode, and can also give a theoretical reference for the research of the metal-semiconductor highpower device based on diamond material.