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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Hexagonal boron nitride (h-BN) is a promising material for advanced electronics.
• High dopant activation energies hinder efficient n-type doping in h-BN.
• Existing doping methods face limitations in achieving desired electronic properties.

Purpose of the Study:

• To overcome the challenge of high dopant activation energies in n-type h-BN.
• To propose and investigate a novel band-offset compensation strategy.
• To enhance the electronic performance of h-BN for optoelectronic applications.

Main Methods:

• Utilizing hybrid density functional theory (DFT) for electronic structure calculations.
• Employing non-equilibrium Green's function (NEGF) simulations to model charge transport.
• Investigating the effects of embedding graphene quantum dots (Gra-QDs) into Si/Ge-doped h-BN.

Main Results:

• Significant reduction in activation energies for Si-doped h-BN (1.81 eV to 0.48 eV) and Ge-doped h-BN (1.34 eV to 0.78 eV).
• Achieved an electron concentration of 2.35 × 10¹⁶ cm⁻³ and a resistivity of 0.36 Ω cm in optimized Si-doped h-BN.
• Demonstrated enhancement due to localized band alignment between h-BN and Gra-QD electronic states.

Conclusions:

• The band-offset compensation strategy effectively reduces dopant activation energy in h-BN.
• Embedding Gra-QDs provides a viable route to achieve high-performance n-type doping in h-BN.
• This approach offers a generalizable framework for doping wide-bandgap semiconductors, advancing optoelectronics.