Fig. 1: Attachment–detachment densities of the S1 state and its composition of PTCDI-C8 dimer inside the crystalline structure. | Nature Communications

Fig. 1: Attachment–detachment densities of the S1 state and its composition of PTCDI-C8 dimer inside the crystalline structure.

From: Supramolecular engineering of charge transfer in wide bandgap organic semiconductors with enhanced visible-to-NIR photoresponse

Fig. 1

a Attachment densities are shown in red and detachment densities are shown in magenta. b, c The four transition components are recognized and quantified via Boys localized diabatization method, intermolecular charge-transfer (b); intramolecular charge-transfer (local excitation (LE) transition) (c). The two intermolecular charge-transfer (CT) transitions are the dominating of character the S1 state of PTCDI-C8 dimer inside the crystalline structure (b), which give rise to the broadened tailing peak in the NIR region.

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