Spin-Resolved Visible Optical Spectra and Electronic Characteristics of Defect-Mediated Hexagonal Boron Nitride Monolayer

Abstract

Defect-mediated hexagonal boron nitride (hBN) supercells display visible optical spectra and electronic characteristics. The defects in the hBN supercells included atomic vacancy, antisite, antisite vacancy, and the substitution of a foreign atom for boron or nitrogen. The hBN supercells with VB, CB, and NB-VN were characterized by a high electron density of states across the Fermi level, which indicated high conductive electronic characteristics. The hBNs with defects including atomic vacancy, antisite at atomic vacancy, and substitution of a foreign atom for boron or nitride exhibited distinct spin-resolved optical and electronic characteristics, while defects of boron and nitrogen antisite did not display the spin-resolved optical characteristics. The hBNs with positively charged defects exhibited dominant optical and electronic characteristics in the longer spectral region. Acknowledgment: This work at HU is supported by ARO W911NF-15-1-0535, NSF HRD-1137747, and NASA NNX15AQ03A.

Keywords

• defect
• atomic layer
• density functional theory (DFT)