Mechanistic Insights into S-Doped g-C3N4 for Enhanced Photocatalytic Performance: A Theoretical Study
Yufei Yang, Zhao Yi, Lifang Yin, Jiaying Zhao, Qiang Gao, Tan Su, Heyang Zhang, Yajun Yin, Zhong‐Min Su, Lu-Yi Zou
Topics & Concepts
Delocalized electronDopingDensity functional theoryBand gapHybrid functionalMonolayerElectronic structureChemical physicsWork functionMaterials scienceImpurityGraphitic carbon nitridePhotocatalysisElectronic band structureInterstitial defectChemistryWork (physics)SemiconductorComputational chemistryNanotechnologyBinding energyNitrideVisible spectrumOptoelectronicsElectron mobilityShallow donorCarbon fibersWide-bandgap semiconductorHeteroatomPhotochemistryCarbon nitrideMolecular orbitalHOMO/LUMOHeterojunctionMolecular physicsAdvanced Photocatalysis TechniquesPerovskite Materials and Applications2D Materials and Applications