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