Electronic structure at the interface between rubrene and perylenediimide single crystals : Impact of interfacial charge transfer and its modulation

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Original languageEnglish
Article number1400362
Journal / PublicationAdvanced Materials Interfaces
Issue number9
Publication statusPublished - 1 Dec 2014
Externally publishedYes


The geometric and electronic structure of the donor-acceptor interface formed between rubrene and N,N′-1H,1H-perfluorobutyldicyanoperylene-carboxydiimide (PDIF-CN2) single crystals is investigated via a combination of molecular dynamics simulations and density functional theory calculations. Electron transfer from rubrene to PDIF-CN2 across their interface results in a vanishing bandgap and a band structure akin to that of bilayer graphene. The theoretical protocol described here can be applied to the description and design of new donor-acceptor interface systems.

Research Area(s)

  • charge transfer, density functional theory, organic donor-acceptor interface, perylenediimide, rubrene

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