Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C<sub>3</sub>N<sub>5</sub> study
S. Alireza Ghasemi, Hossein Mirhosseini, Thomas D. Kühne
Abstract
We present novel structures of C<sub>3</sub>N<sub>5</sub> with new structural motifs obtained based on a systematic search. Density functional calculations indicate that they have suitable band-edge positions for photocatalytic water splitting applications.
Topics & Concepts
NitrideNitrogenCarbon nitrideCarbon fibersDensity functional theoryMaterials scienceCrystallographyWater splittingChemistryPhotocatalysisComputational chemistryNanotechnologyCatalysisOrganic chemistryLayer (electronics)Composite numberComposite materialAdvanced Photocatalysis TechniquesZnO doping and propertiesCopper-based nanomaterials and applications