First-principles study of nitrogen-mediated Be doping for p-type diamond

Achieving efficient p-type conductivity is essential for advancing diamond-based high-power and high-frequency electronic devices. In this study, we employ first-principles calculation to evaluate Be as a p-type dopant in diamond and investigate the synergistic enhancement achieved through N-Be co-doping. The high-concentration Be doping can significantly reduce the acceptor ionization energy to 0.35 eV. More importantly, N-Be co-doping substantially reduces defect formation energies and acceptor ionization energies, N-4Be co-doped structure shows the reduced formation energy of 3.37 eV and acceptor ionization energy as low as 0.30 eV. These findings pave the way for the experimental realization of high-performance diamond-based electronic devices and suggest the potential for exploring donor–acceptor co-doping to achieve efficient p-type conductivity.