Electron spin-polarization and spin-gapless states in an oxidized carbon nitride monolayer

Abstract

Electron spin-polarization in metal-free organic materials is currently drawing considerable attention due to their applications in organic electronics. Using first-principles calculations, we propose a stable two-dimensional (2D) honeycomb lattice oxidized carbon nitride material, C₂NO. The energetic favorability, phonon spectrum and molecular dynamics simulation confirm the stability and plausibility of the C₂NO material. The electronic structure of the metal-free organic material is spin-polarized, yielding magnetic moments of 1.0 μ_B in one primitive cell. More interestingly, the spin-polarized electronic band lines have a zero band gap at the Fermi level, exhibiting spin-gapless features. These unique properties are promising for spin detectors and generators for electromagnetic radiation over a wide range of wavelengths based on the spin photoconductivity.