Spin-resolved Visible Optical Spectra and Electronic Characteristics of Defect-mediated Hexagonal Boron Nitride Monolayer

Abstract

The defect-mediated hexagonal boron nitride (hBN) supercell display the visible optical spectra and electronic characteristics. The defects in the hBN supercell include the atomic vacancy, antisite, antisite vacancy, and substitution of a foreign atom for boron or nitrogen. The hBN supercell with VB, CB, and NB-VN has the high electron density of states across the Fermi level which indicates the high conductive electronic characteristics. The hBN with defects including atomic vacancy, antisite vacancy, and substitution of a foreign atom for boron or nitride exhibit the distinct spin-resolved optical and electronics characteristics, while the defects of boron and nitrogen antisite do not display the spin-resolved optical characteristics. The hBN with positively charged defects has a dominant optical and electronic characteristics at the longer spectral region.