Abstract
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.
Original language | English (US) |
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Article number | 1400362 |
Journal | Advanced Materials Interfaces |
Volume | 1 |
Issue number | 9 |
DOIs | |
State | Published - Dec 1 2014 |
Keywords
- charge transfer
- density functional theory
- organic donor-acceptor interface
- perylenediimide
- rubrene
ASJC Scopus subject areas
- Mechanics of Materials
- Mechanical Engineering