Electronic and magnetic properties of Au-doped diamond surfaces by first-principles calculation

The electronic and magnetic properties of the Au-doped diamond surface are investigated by first-principles calculation. After Au-doping, diamond shows surface p-type conductivity with an areal electron density of 6.34 x 1013 cm-2. Unlike the non-magnetic feature of intrinsic diamond, magnetism is induced for diamond (100), (110) and (111) surfaces as well as at different terminations (H, F, N and O). The magnetism originates from the s-p hybridization between the Au-6s state and the C-2p state, and the spin charge density and magnetic moments of Au-doped diamond originate mainly from the Au atoms and their surrounding C atoms. Further studies show that the magnetic properties still maintain under different doping concentrations (0.125-0.5 monolayer). Therefore, this study would provide great potential applications of diamond in novel magnetic semiconductors and transistors. The electronic and magnetic properties of an Au-doped diamond surface are investigated by first-principles calculation.