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

研究成果: ジャーナルへの寄稿学術誌査読

11 被引用数 (Scopus)

抄録

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.

本文言語英語
論文番号1400362
ジャーナルAdvanced Materials Interfaces
1
9
DOI
出版ステータス出版済み - 12月 1 2014
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 材料力学
  • 機械工学

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