Hybrid functional with semi-empirical van der Waals study of native defects in hexagonal BN

Abstract

The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of Grimme's DFT-D2 method. Our calculated results predict that the interstitial B is the most stable defect under N-rich and p-type conditions. While the B vacancy and interstitial N become the dominate defects when the electron chemical potential is near the conduction band maximum of host. Nevertheless, these compensating defects would be inactive due to their ultra deep ionization levels under both p- and n-type conditions.

6 pages, 7 figures

References in corpus (2)

• Two Dimensional Atomic Crystals
• Boron nitride substrates for high-quality graphene electronics

Cited by in corpus (4)

• First principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter
• Sources of n-type conductivity in GaInO3
• Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride
• CBVB-nH complexes as prevalent defects in metal-organic vapor-phase epitaxy-grown hexagonal boron nitride