Efficient n-Type Doping of Hexagonal Boron Nitride via Localized Band-Offset Compensation Strategy.

Hexagonal boron nitride (h-BN) holds great potential for next-generation electronics, yet efficient n-type doping remains challenging due to high dopant activation energies. Here, a band-offset compensation strategy is proposed using hybrid density functional theory (DFT) and non-equilibrium Green's function simulations to address this limitation. By embedding graphene quantum dots (Gra-QDs) into Si/Ge-doped n-type h-BN, significant activation energy reductions from 1.81 eV (Si) and 1.34 eV (Ge) to 0.48 eV and 0.78 eV is achieved, respectively. This enhancement originates from localized band alignment between the h-BN conduction band minimum and Gra-QD electronic states. The optimized Si-doped system exhibits an electron concentration of 2.35 × 10¹⁶ cm- 3 and a resistivity of 0.36 Ω cm, surpassing prior benchmarks. This work resolves asymmetric doping challenges in h-BN and establishes a generalizable framework for wide-bandgap semiconductors, accelerating their integration into advanced optoelectronic devices.