First-principles study of N and S co-doping in diamond

Based on first principles calculation, the structural models and electronic properties of N-S co-doped diamond are investigated to achieve the possible donors in diamond. It is predicted that the ionization energy of N-S co-doping in diamond is 0.85 eV, which is shallower than that of the S doped diamond. The spatial localized charge distribution and bonding feature around the N and S atoms denote the strong repulsion between the lone pair electron of N and S atoms, which is helpful for understanding the band structures of N-S co-doped diamond. Our findings would provide a possible route to experimentally achieve the n-type diamond.