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

doi:10.1002/admi.201400362

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 journal › Article › peer-review

11 Scopus citations

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)
Article number	1400362
Journal	Advanced Materials Interfaces
Volume	1
Issue number	9
DOIs	https://doi.org/10.1002/admi.201400362
State	Published - Dec 1 2014
Externally published	Yes

Keywords

charge transfer
density functional theory
organic donor-acceptor interface
perylenediimide
rubrene

ASJC Scopus subject areas

Mechanics of Materials
Mechanical Engineering

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10.1002/admi.201400362

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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.",

keywords = "charge transfer, density functional theory, organic donor-acceptor interface, perylenediimide, rubrene",

author = "Chen, {Xian Kai} and Fu, {Yao Tsung} and Hong Li and Bredas, {Jean Luc}",

note = "Publisher Copyright: {\textcopyright} 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.",

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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

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.

KW - charge transfer

KW - density functional theory

KW - organic donor-acceptor interface

KW - perylenediimide

KW - rubrene

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

Abstract

Keywords

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