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

TL;DR

This study predicts and characterizes three novel porous carbon-nitride nanosheets, revealing their stability, mechanical strength, and promising electronic and optical properties for advanced technological applications.

Contribution

The paper introduces three new porous carbon-nitride nanosheets with detailed first-principles analysis of their stability and properties, highlighting C7N6 and C9N4 as particularly promising.

Findings

C7N6 and C9N4 are thermally stable nanosheets.

C7N6 is a direct band-gap semiconductor with 2.25 eV.

C9N4 and C10N3 exhibit metallic behavior and absorb infrared light.

Abstract

In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4 and C10N3 stoichiometries are predicted. First-principles simulations were accordingly employed to evaluate stability and explore the mechanical, electronic and optical properties. Phonon dispersions confirm the dynamical stability of all predicted nanosheets. Nonetheless, ab-initio molecular dynamics results indicate that only C7N6 and C9N4 are thermally stable. C7N6, C9N4 and C10N3 nanosheets were predicted to exhibit high elastic modulus of 212, 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-gap semiconductor, with a 2.25 eV gap according to the HSE06 method estimation. Interestingly, C9N4 and C10N3 monolayers show metallic character. The first absorption peaks of optical spectra reveal that C7N6 nanosheet can absorb the visible light, whereas C9N4 and C10N3 monolayers can absorb the Infrared range of light. Moreover, the absorption coefficient and optical conductivity of predicted nanosheets in the visible range of light are larger than those of the graphene. The results provided by this study confirm the stability and highlight very promising properties of C7N6 and C9N4 nanosheets, which may serve as promising candidates for numerous advanced technologies.