Elastic and electronic properties of C2N monolayer: first-principles calculation

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In this paper, elastic constants, elasticity and the electronic properties of C 2 N monolayer are studied using density functional theory. The in-plane stiffness and the Poisson's ratio values tally with a similar graphitic two-dimensional carbon nitride sheet. The calculated critical point (elastic points) for both the uni- and bi-axial strains show that the C 2 N monolayer can withstand longer tensions in the elastic region more than that for heptazine sheet. Our results validate the mechanical stability of C 2 N monolayer. The band gap of the C 2 N monolayer is found to decrease under applied mechanical strains. The decrease in band gap is a result of a uniform high energy shift of p-like orbital including s orbital states towards fermi level. We find no change in the geometry and band gap size of the C 2 N monolayer under electric field up to a peak value of 10 V nm −1 .