Work function reduction by a redox-active organometallic sandwich complex

Alexander S. Hyla; Paul Winget; Hong Li; Chad Risko; Jean Luc Brédas

doi:10.1016/j.orgel.2016.06.034

Work function reduction by a redox-active organometallic sandwich complex

Alexander S. Hyla, Paul Winget, Hong Li, Chad Risko, Jean Luc Brédas

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

We have investigated, at the density functional theory level, the geometric and electronic structures of the pentamethyliridocene (IrCpCp*) monomer and dimer adsorbed on the Au(111) and indium tin oxide (ITO) (222) surfaces, as well as their impact on the work functions. Our calculations show that the adsorption of a monomer lowers the work function of ITO(222) by 1.2 eV and Au(111) by 1.2–1.3 eV. The main origin for this reduction is the formation of an interface dipole between the monomer and the substrate via charge transfer. Dimer adsorption as well as adsorption of possible byproducts formed from dimer bond-cleavage in solution, show a lesser ability to lower the work function.

Original language	English
Pages (from-to)	263-270
Number of pages	8
Journal	Organic Electronics
Volume	37
DOIs	https://doi.org/10.1016/j.orgel.2016.06.034
State	Published - Oct 1 2016

Bibliographical note

Funding Information:
The authors wish to thank Dr. Stephen Barlow, Dr. Anthony Giordano, and Prof. Seth Marder for insightful discussions. This work is based on research supported in part by the Center for Interface Science: Solar-Electric Materials (CIS:SEM), an Energy Frontier Research Center funded through the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences , under Award Number DE-SC0001084 . We also acknowledge generous support from King Abdullah University of Science and Technology; we thank the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources. The computational resources at Georgia Tech are funded in part by the CRIF Program of the NSF under Award Number CHE-0946869.

Publisher Copyright:
© 2016 Elsevier B.V.

Keywords

Density functional theory
Metallocene dimers
Work function reduction

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Materials Chemistry
Chemistry (all)
Electrical and Electronic Engineering
Biomaterials

Access to Document

10.1016/j.orgel.2016.06.034

Cite this

@article{f40b9a75434a44eca6537cc2d6df40e9,

title = "Work function reduction by a redox-active organometallic sandwich complex",

abstract = "We have investigated, at the density functional theory level, the geometric and electronic structures of the pentamethyliridocene (IrCpCp*) monomer and dimer adsorbed on the Au(111) and indium tin oxide (ITO) (222) surfaces, as well as their impact on the work functions. Our calculations show that the adsorption of a monomer lowers the work function of ITO(222) by 1.2 eV and Au(111) by 1.2–1.3 eV. The main origin for this reduction is the formation of an interface dipole between the monomer and the substrate via charge transfer. Dimer adsorption as well as adsorption of possible byproducts formed from dimer bond-cleavage in solution, show a lesser ability to lower the work function.",

keywords = "Density functional theory, Metallocene dimers, Work function reduction",

author = "Hyla, {Alexander S.} and Paul Winget and Hong Li and Chad Risko and Br{\'e}das, {Jean Luc}",

note = "Funding Information: The authors wish to thank Dr. Stephen Barlow, Dr. Anthony Giordano, and Prof. Seth Marder for insightful discussions. This work is based on research supported in part by the Center for Interface Science: Solar-Electric Materials (CIS:SEM), an Energy Frontier Research Center funded through the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences , under Award Number DE-SC0001084 . We also acknowledge generous support from King Abdullah University of Science and Technology; we thank the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources. The computational resources at Georgia Tech are funded in part by the CRIF Program of the NSF under Award Number CHE-0946869. Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

month = oct,

day = "1",

doi = "10.1016/j.orgel.2016.06.034",

language = "English",

volume = "37",

pages = "263--270",

}

TY - JOUR

T1 - Work function reduction by a redox-active organometallic sandwich complex

AU - Hyla, Alexander S.

AU - Winget, Paul

AU - Li, Hong

AU - Risko, Chad

AU - Brédas, Jean Luc

N1 - Funding Information: The authors wish to thank Dr. Stephen Barlow, Dr. Anthony Giordano, and Prof. Seth Marder for insightful discussions. This work is based on research supported in part by the Center for Interface Science: Solar-Electric Materials (CIS:SEM), an Energy Frontier Research Center funded through the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences , under Award Number DE-SC0001084 . We also acknowledge generous support from King Abdullah University of Science and Technology; we thank the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources. The computational resources at Georgia Tech are funded in part by the CRIF Program of the NSF under Award Number CHE-0946869. Publisher Copyright: © 2016 Elsevier B.V.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - We have investigated, at the density functional theory level, the geometric and electronic structures of the pentamethyliridocene (IrCpCp*) monomer and dimer adsorbed on the Au(111) and indium tin oxide (ITO) (222) surfaces, as well as their impact on the work functions. Our calculations show that the adsorption of a monomer lowers the work function of ITO(222) by 1.2 eV and Au(111) by 1.2–1.3 eV. The main origin for this reduction is the formation of an interface dipole between the monomer and the substrate via charge transfer. Dimer adsorption as well as adsorption of possible byproducts formed from dimer bond-cleavage in solution, show a lesser ability to lower the work function.

AB - We have investigated, at the density functional theory level, the geometric and electronic structures of the pentamethyliridocene (IrCpCp*) monomer and dimer adsorbed on the Au(111) and indium tin oxide (ITO) (222) surfaces, as well as their impact on the work functions. Our calculations show that the adsorption of a monomer lowers the work function of ITO(222) by 1.2 eV and Au(111) by 1.2–1.3 eV. The main origin for this reduction is the formation of an interface dipole between the monomer and the substrate via charge transfer. Dimer adsorption as well as adsorption of possible byproducts formed from dimer bond-cleavage in solution, show a lesser ability to lower the work function.

KW - Density functional theory

KW - Metallocene dimers

KW - Work function reduction

UR - http://www.scopus.com/inward/record.url?scp=84978173017&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84978173017&partnerID=8YFLogxK

U2 - 10.1016/j.orgel.2016.06.034

DO - 10.1016/j.orgel.2016.06.034

M3 - Article

AN - SCOPUS:84978173017

SN - 1566-1199

VL - 37

SP - 263

EP - 270

JO - Organic Electronics

JF - Organic Electronics

ER -

Work function reduction by a redox-active organometallic sandwich complex

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this