Visible Transition in Localized Defect-mediated h-BN Monolayer

The studies of spin-resolved electronic bandstructure and electron density of states (DoS) for the defect-mediated hexagonal boron nitride (h-BN, E$_{\mathrm{B}}$\textasciitilde 5.2 eV) monolayer revealed the formation of energy states within the forbidden band and the electron spin-dependent optical transitions between the energy states in visible spectral region. The absorption and reflection coefficients of defect-mediated h-BN were analyzed by the density function theory (DFT). The localized point defects in h-BN included boron vacancy (V$_{\mathrm{B}})$, nitrogen vacancy (V$_{\mathrm{N}})$, boron replacing nitrogen (B$_{\mathrm{N}})$, nitrogen replacing boron (N$_{\mathrm{B}})$, carbon replacing boron (C$_{\mathrm{B}})$, carbon replacing nitrogen (C$_{\mathrm{N}})$, boron replacing nitrogen with boron vacancy (B$_{\mathrm{N}}$-V$_{\mathrm{B}})$ and nitrogen replacing boron with nitrogen vacancy (N$_{\mathrm{B}}$-V$_{\mathrm{N}})$. The prospective nonlocal correlation between electron spin and photon polarization in the defect-mediated h-BN will pave the application of quantum information processing with two-dimensional atomic layer solid-states.