Computational characterization of monolayer C3N: A two-dimensional nitrogen-graphene crystal

Abstract

Carbon-nitrogen compounds have attracted enormous attention because of their unusual physical properties and fascinating applications on various devices. Especially in two-dimension, doping of nitrogen atoms in graphene is widely believed to be an effective mechanism to improve the electronic and optoelectronic performances of graphene. In this work, using the first-principles calculations, we systematically investigate the electronic, mechanical, and optical properties of monolayer C3N, a newly synthesized two-dimensional carbon-graphene crystal. The useful results we obtained are: (i) monolayer C3N is an indirect band-gap semiconductor with the gap of 1.042 eV calculated by the accurate hybrid functional; (ii) compared with graphene, it has smaller ideal tensile strength but larger in-plane stiffness; (iii) the nonlinear effect of elasticity at large strains is more remarkable in monolayer C3N; (iv) monolayer C3N exhibits main absorption peak in visible light region and secondary peak in ultraviolet region, and the absorbing ratio between them can be effectively mediated by strain.