Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics
Abrar U. Hassan, Sajjad Hussain Sumrra, Ghulam Mustafa, Muhammad Zubair, Abrar Mohyuddin, Nyiang Kennet Nkungli, Muhammad Imran
Topics & Concepts
Density functional theoryHOMO/LUMOExcited stateMolecular orbitalMordantElectron affinity (data page)Band gapTime-dependent density functional theoryChemistryAtomic orbitalMaterials scienceElectronPhotochemistryComputational chemistryMoleculeOptoelectronicsAtomic physicsPhysicsOrganic chemistryDyeingQuantum mechanicsPerovskite Materials and ApplicationsQuantum Dots Synthesis And PropertiesConducting polymers and applications