Quasiparticle and optical properties of monolayer C₃N

Highly ordered honeycomb structure carbon nitride (C₃N) is an emerging 2D material that has attracted much interest recently. The (indirect) band gap of this material has recently be predicted to be about 1.5 eV [1]. In this work, we present fully converged GW+BSE results for monolayer C₃N. The calculated the GW band gap of monolayer C₃N is about 1.5 eV, an ideal value for electronics applications. Detailed investigations of the band-edge electronic states suggest a strong band edge absorption. Our fully converged GW+BSE calculation predicts an optical gap about 1.9 eV, with an excitonic binding energy of 0.7 eV.

[1] 2D Mater. 6, 015018 (2019)