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

Abstract 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.