2020
Semiconductor-to-conductor transition in 2D copper( ii ) oxide nanosheets through surface sulfur-functionalization
Montgomery MJ, Sugak NV, Yang KR, Rogers JM, Kube SA, Ratinov AC, Schroers J, Batista VS, Pfefferle LD. Semiconductor-to-conductor transition in 2D copper( ii ) oxide nanosheets through surface sulfur-functionalization. Nanoscale 2020, 12: 14549-14559. PMID: 32613999, DOI: 10.1039/d0nr02208j.Peer-Reviewed Original ResearchCuO nanosheetsTransition metal oxide nanomaterialsOxide nanosheetsCu-S bondsMetal oxide nanomaterialsSurface hydroxyl groupsOverall crystal structureCopper oxide nanosheetsCarbon materialsOxide nanomaterialsHydrogen sulfide gasHydroxyl groupsProperties of materialsCrystal structureNanosheetsSulfide gasEnergy generationConductor transitionValence bandFermi levelFunctionalizationSemiconductorsCatalysisNanomaterialsSurface
2017
Charge Transport and Rectification in Donor–Acceptor Dyads
Hedström S, Matula A, Batista V. Charge Transport and Rectification in Donor–Acceptor Dyads. The Journal Of Physical Chemistry C 2017, 121: 19053-19062. DOI: 10.1021/acs.jpcc.7b05749.Peer-Reviewed Original ResearchFrontier orbitalsConjugated donor–acceptor systemA systemDensity functional theory levelDonor-acceptor dyadsDonor-acceptor systemsAppropriate transport propertiesGold electrodeA dyadsMolecular conformationTransport propertiesMolecular junctionsTheory levelRational designPhotovoltaic devicesCharge transportStructure-function relationshipsChemical compositionLarge rectification ratioOrbitalsFundamental physical insightsMolecular levelRectification propertiesRectification ratioFermi level
2014
Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
Ding W, Negre C, Vogt L, Batista V. Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal Of Chemical Theory And Computation 2014, 10: 3393-3400. PMID: 26588307, DOI: 10.1021/ct5004687.Peer-Reviewed Original ResearchDye-sensitized solar cellsFrontier orbitalsDensity functional theoryInterfacial electron transferLow bias potentialNonequilibrium Green's function formalismMolecular assembliesElectron transferElectronic rectificationOrbital leadsFunctional theoryCharge transportFermi levelBias potentialSolar cellsOrbitalsSimple design principlesElectron densityTransport propertiesSuppress recombinationFunction formalismDesign principlesAsymmetric characterGreen's function formalismDominant contribution