Insights into enhanced visible-light photocatalytic activity of C modified g-CN hybrids: the role of nitrogen.

Recent experiments have shown that the photocatalytic activity of g-CN can be greatly enhanced by C modification, however, a fundamental understanding of its mechanistic operation is still lacking. Using first-principles calculations, the interfacial effects of C/g-CN nanocomposites on the electronic properties, charge transfer and optical response have been explored in detail. For different stacking patterns, the two constituents are always linked by van der Waals (vdW) forces without any exception, and form type-II heterojunctions in most cases.