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

Xian Kai Chen, Yao Tsung Fu, Hong Li, Jean Luc Bredas

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

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 languageEnglish
Article number1400362
JournalAdvanced Materials Interfaces
Volume1
Issue number9
DOIs
Publication statusPublished - Dec 1 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering

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