First-principles study of intrinsic defect properties in hexagonal BN bilayer and monolayer

The formation energies and transition energy levels of intrinsic defects in hexagonal BN (h-BN) bilayer and monolayer have been studied by first-principles calculations based on density functional theory. Our calculated results predict that excellent intrinsic p-type and n-type conductivities are very difficult to be realized in h-BN bilayer and monolayer. This is because of the high formation energies of acceptor-like defects (≥4.6 eV ) and the rather deep transition energy levels of donor-like defects (≥2.0 eV ). In order to obtain h-BN layers with more efficient p-type and n-type conductivity, extrinsic doping using foreign impurities is necessary.

► p-type conductivities of h-BN bilayer and monolayer cannot be obtained by doping intrinsic defects. ► n-type conductivities of h-BN bilayer and monolayer cannot be realized by doping intrinsic defects. ► To obtain excellent conductivities of h-BN bilayer and monolayer extrinsic defect doping is necessary.