Premium
Electronic Structure at the Interface between Rubrene and Perylenediimide Single Crystals: Impact of Interfacial Charge Transfer and its Modulation
Author(s) -
Chen XianKai,
Fu YaoTsung,
Li Hong,
Bredas JeanLuc
Publication year - 2014
Publication title -
advanced materials interfaces
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.671
H-Index - 65
ISSN - 2196-7350
DOI - 10.1002/admi.201400362
Subject(s) - rubrene , interface (matter) , materials science , charge (physics) , information transfer , optoelectronics , nanotechnology , chemical physics , computer science , physics , telecommunications , quantum mechanics , capillary number , capillary action , composite material
The geometric and electronic structure of the donor‐acceptor interface formed between rubrene and N , N′ ‐1 H ,1 H ‐perfluorobutyldicyanoperylene‐carboxydiimide (PDIF‐CN 2 ) single crystals is investigated via a combination of molecular dynamics simulations and density functional theory calculations. Electron transfer from rubrene to PDIF‐CN 2 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.