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

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Abstract 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.