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

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

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

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

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

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

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 = "Xian-Kai Chen and Yao-Tsung Fu and Hong Li and Jean-Luc Bredas",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected]. ",

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journal = "Advanced Materials Interfaces",

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Electronic structure at the interface between rubrene and perylenediimide single crystals: Impact of interfacial charge transfer and its modulation. / Chen, Xian-Kai; Fu, Yao-Tsung; Li, Hong et al.
In: Advanced Materials Interfaces, Vol. 1, No. 9, 1400362, 01.12.2014.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

TY - JOUR

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

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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

UR - https://www.scopus.com/pages/publications/84942337530

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84942337530&origin=recordpage

U2 - 10.1002/admi.201400362

DO - 10.1002/admi.201400362

M3 - RGC 21 - Publication in refereed journal

SN - 2196-7350

VL - 1

JO - Advanced Materials Interfaces

JF - Advanced Materials Interfaces

IS - 9

M1 - 1400362

ER -

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

Abstract

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