Excitonic effects in graphene-like C3N

Abstract

Monolayer ${\mathrm{C}}_{3}\mathrm{N}$ is an emerging two-dimensional indirect band gap semiconductor with interesting mechanical, thermal, and electronic properties. In this paper we present a description of ${\mathrm{C}}_{3}\mathrm{N}$ electronic and dielectric properties, focusing on the so-called momentum-resolved exciton band structure. Excitation energies and oscillator strengths are computed in order to characterize bright and dark states, and discussed also with respect to the crystal symmetry. Activation of excitonic states is observed for finite transferred momenta: Indeed, we find an active indirect exciton at $\ensuremath{\sim}$ 0.9 eV, significantly lower than the direct optical gap of 1.96 eV, with excitonic binding energies in the range 0.6--0.9 eV for the lowest states. As for other 2D materials, we find a quasilinear excitonic dispersion close to $\mathrm{\ensuremath{\Gamma}}$, which however shows a downward convexity related to the indirect band gap of ${\mathrm{C}}_{3}\mathrm{N}$ as well as to the dark nature of the involved excitons.