作者: Michele Guerrini , Caterina Cocchi , Arrigo Calzolari , Daniele Varsano , Stefano Corni
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摘要: In a first-principles study based on density functional theory and many-body perturbation theory, we address the interplay between intra- intermolecular interactions in J-aggregate formed by push–pull organic dyes investigating its electronic optical properties. We find that most intense excitation dominating spectral onset of aggregate, i.e., J-band, exhibits combination intramolecular charge transfer, coming from character constituting dyes, due to dense molecular packing. also show presence pure charge-transfer within which is expected play relevant role emission properties J-aggregate. Our results shed light microscopic excitations J-aggregates offer new perspectives further understand nature collective semiconductors.