TY - JOUR
T1 - Electronic structure at the interface between rubrene and perylenediimide single crystals
T2 - Impact of interfacial charge transfer and its modulation
AU - Chen, Xian Kai
AU - Fu, Yao Tsung
AU - Li, Hong
AU - Bredas, Jean Luc
N1 - Publisher Copyright:
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2014/12/1
Y1 - 2014/12/1
N2 - 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.
AB - 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.
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U2 - 10.1002/admi.201400362
DO - 10.1002/admi.201400362
M3 - Article
AN - SCOPUS:84942337530
SN - 2196-7350
VL - 1
JO - Advanced Materials Interfaces
JF - Advanced Materials Interfaces
IS - 9
M1 - 1400362
ER -