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.
All Science Journal Classification (ASJC) codes
- Mechanics of Materials
- Mechanical Engineering