Mechanism of hole doping into hydrogen terminated diamond by the adsorption of inorganic molecule

We revealed a mechanism of hole doping into hydrogen (H) terminated diamond by the adsorption of inorganic molecules, based on first-principle calculation. Electron transfer from H-terminated diamond to adsorbate molecules was found in the case that the energy level of unoccupied molecular orbitals in an adsorbate molecule is below or around the valence band maximum of H-terminated diamond. The amount of doped hole carriers depends on the energy level of unoccupied molecular orbital of adsorbate molecules. The mechanism can explain the experimentally observed dependence of increasing hole sheet concentration at H-terminated diamond surface on the species of adsorbate molecule.

► We study electronic structures of hydrogen terminated diamond by the adsorption of molecules by DFT calculation. ► Several types of molecules can act as acceptor at hydrogenated diamond surface. ► The mechanism is explained by relative position of eigenvalues of these systems.