Experimental and theoretical investigations on a CVD grown thin film of polymeric carbon nitride and its structure

A polymeric carbon nitride thin film has been grown using chemical vapor deposition. The characterization of the material shows that it has the same molecular composition as a formerly synthesized graphitic carbon nitride powder but both substances differ widely in their structural organization. In particular, our analyses reveal a paradoxical character in which the thin film sample exhibits simultaneously a high degree of organization in the stacking of the polymer sheets with strong inter-layer interactions, as expected from the growth technique, and a complete lack of crystallinity. A comprehensive theoretical study based on massive semi-empirical quantum chemistry computations has permitted to explain the properties of the material and to elucidate fundamental issues regarding the structural conformation of graphitic carbon nitride. [Display omitted] •A facile thermal CVD synthesis of polymeric carbon nitride thin-films•The sample exhibits paradoxical structural properties.•Massive quantum chemistry computations give better understanding of the material.