Abstract 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 clarify the fundamental properties and the structural conformation of graphitic carbon nitride.

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CVD生长聚合氮化碳薄膜及其结构的实验和理论研究

摘要 使用化学气相沉积法生长了聚合氮化碳薄膜。该材料的表征表明它与以前合成的石墨氮化碳粉末具有相同的分子组成，但两种物质的结构组织差异很大。特别是，我们的分析揭示了一个矛盾的特征，其中薄膜样品在聚合物片的堆叠中同时表现出高度的组织性，具有强层间相互作用，正如生长技术所预期的那样，并且完全缺乏结晶度。基于大规模半经验量子化学计算的综合理论研究可以解释材料的性质，并阐明石墨氮化碳的基本性质和结构构象。