New two-dimensional carbon nitride allotrope with 1 : 1 stoichiometry featuring spine-like structures: a structural and electronic DFT-D study

Abstract

In this communication the prediction of a two-dimensional carbon nitride allotrope (CN) featuring a 1 : 1 stoichiometry is considered. Calculations were carried out under ambient conditions of pressure and temperature (1 atm, 300 K), to prove its dynamic (phonon) and thermal stability. The novel CN structure contains pentagonal rings (c-C₃N₂) linked by nitrogen atoms, and separated by holes, whereas the sp³-like C atoms are bonded to isocyano (CN–) groups projecting out of its surface and resembling spine-like formations. The predicted structure has a calculated indirect bandgap of approximately 2.78 eV (hybrid HSE06 approximation), that is in the range of visible light, and this it might increase its use in the field of photocatalysis.