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

Abstract

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 × 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.