2009
Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes
Jakubikova E, Snoeberger R, Batista V, Martin R, Batista E. Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes. The Journal Of Physical Chemistry A 2009, 113: 12532-12540. PMID: 19594155, DOI: 10.1021/jp903966n.Peer-Reviewed Original ResearchConceptsInterfacial electron transferElectronic excitationBidentate modeElectron transferDye-sensitized solar cellsElectronic statesConventional dye-sensitized solar cellsDensity functional theory calculationsVisible-light photoexcitationSolar cellsStable covalent bondsElectron transfer mechanismInterfacial electron-transfer mechanismVisible light excitationFunctional theory calculationsQuantum dynamics simulationsExcited electronic statesPolypyridine complexesPhosphonate linkersAdsorbate moleculesCovalent bondsIET efficiencyTiO2 surfaceTime scalesTheory calculations
2003
Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors
Rego L, Batista V. Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors. Journal Of The American Chemical Society 2003, 125: 7989-7997. PMID: 12823021, DOI: 10.1021/ja0346330.Peer-Reviewed Original ResearchInterfacial electron transferElectron transferAb initio DFT molecular dynamics simulationsDFT molecular dynamics simulationsAnatase crystalsElectron injection eventsInterfacial electron transfer dynamicsQuantum dynamics calculationsQuantum dynamics simulationsDynamics simulationsElectron transfer dynamicsSurface charge separationMolecular dynamics simulationsCarrier relaxationCharge delocalizationElectronic relaxationAdsorbate moleculesAnatase nanostructuresElectronic statesCharge separationVacuum conditionsSurface ionsTiO2 semiconductorElectron injectionPhotovoltaic devices