A multifunctional material of two-dimensional g-C4N3/graphene bilayer

Abstract

Using first-principles calculations, we present a multifunctional material of g-C₄N₃/graphene bilayer with great potentials in the field of spintronics and photocatalysis. In g-C₄N₃/graphene bilayer, N atoms create localized spin polarization and p-doped graphene shows high charge carrier density, which makes this nanocomposite a perfect candidate for spintronic applications. Meanwhile, the charge redistribution occurred between the two layers also facilitates the separation of photogenerated electron–hole pairs. Moreover, the inclusion of C atoms into g-C₃N₄ closes the band gap of g-C₃N₄/graphene completely and induces more levels near the Fermi energy, and thus the g-C₄N₃/graphene bilayer displays enhanced visible light absorption compared to the g-C₃N₄/graphene bilayer.