Modulating the electro-optical properties of doped C3N monolayers and graphene bilayers via mechanical strain and pressure

Abstract

In this work, we investigated systematically the electronic and optical properties of B doped C₃N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C₃N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C₃N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future.