N: Fully converged GW quasiparticle calculations*

Layered carbon nitride compounds (such as g-C₃N₄, beta-C₃N₄, C₂N and C₃N) have long been investigated for their novel electronic and optical properties. C₃N is a newly emerged semiconductor material, predicted in 2012 theoretically [1] and has recently been synthesized [2]. The electronic properties, in particular, the evolution of the electronic properties with respect to number of layers, of this material, however, have not been well understood. We have carried out fully converged quasiparticle (QP) calculations [3] for both monolayer and buk C₃N with different stackings within the GW approximation. We will also discuss the importance of the convergence issue in GW calculations, especially for complex layered structures.
[1] Phys. Rev. X 2, 011003 (2012).
[2] Adv. Mater. 29, 1605625 (2017).
[3] Sci. Rep. 6, 36849 (2016).