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In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4and C10N3 stoichiometries are predicted. First-principles simulations wereaccordingly employed to evaluate stability and explore the mechanical,electronic and optical properties. Phonon dispersions confirm the dynamicalstability of all predicted nanosheets. Nonetheless, ab-initio moleculardynamics results indicate that only C7N6 and C9N4 are thermally stable. C7N6,C9N4 and C10N3 nanosheets were predicted to exhibit high elastic modulus of212, 202 and 208 N/m and maximum tensile strengths of 14.1, 22.4 and 15.8 N/m,respectively. C7N6 monolayer was confirmed to be a direct band-gapsemiconductor, with a 2.25 eV gap according to the HSE06 method estimation.Interestingly, C9N4 and C10N3 monolayers show metallic character. The firstabsorption peaks of optical spectra reveal that C7N6 nanosheet can absorb thevisible light, whereas C9N4 and C10N3 monolayers can absorb the Infrared rangeof light. Moreover, the absorption coefficient and optical conductivity ofpredicted nanosheets in the visible range of light are larger than those of thegraphene. The results provided by this study confirm the stability andhighlight very promising properties of C7N6 and C9N4 nanosheets, which mayserve as promising candidates for numerous advanced technologies.

Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties