2005
Coherent optical control of electronic excitations in functionalized semiconductor nanostructures
Rego L, Abuabara S, Batista V. Coherent optical control of electronic excitations in functionalized semiconductor nanostructures. Quantum Information And Computation 2005, 5: 318-334. DOI: 10.26421/qic5.45-4.Peer-Reviewed Original ResearchSemiconductor nanostructuresCoherent optical controlCoherent quantum stateSpatial Rabi oscillationsElectro-optic devicesAvailable semiconductor materialsBasic model componentsRabi oscillationsCoherent excitationOptical controlQuantum statesElectronic excitationPresented computational methodVacuum conditionsSemiconductor materialsElectron-hole transferNanostructuresAnatase nanostructuresExcitationComputational methodsQuantumLaserModel componentsCatechol moleculesOscillationsModel study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures
Rego L, Abuabara S, Batista V. Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures. The Journal Of Chemical Physics 2005, 122: 154709. PMID: 15945658, DOI: 10.1063/1.1873712.Peer-Reviewed Original ResearchSemiconductor band gapHole statesBand gapMixed quantum-classical methodDensity functional theory molecular dynamics simulationsCoherent quantum dynamicsInterfacial electron transferTheory molecular dynamics simulationsQuantum-classical methodProcess of photoexcitationHundreds of picosecondsElectron-hole pair separationQuantum dynamicsElectronic coherenceNuclear dynamicsSemiconductor nanostructuresInterband statesIntrinsic decoherenceElectronic statesRelaxation dynamicsHole tunnelingExperimental interestVacuum conditionsMolecular adsorbatesElectron transfer
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