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

Producción científica: Article › revisión exhaustiva

4 Citas (Scopus)

Resumen

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.

Idioma original	English
Páginas (desde-hasta)	263-270
Número de páginas	8
Publicación	Organic Electronics
Volumen	37
DOI	https://doi.org/10.1016/j.orgel.2016.06.034
Estado	Published - oct 1 2016

Nota bibliográfica

Publisher Copyright:
© 2016 Elsevier B.V.

Financiación

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.

Financiadores	Número del financiador
Center for Interface Science
Energy Frontier Research Center
Office of Basic Energy Sciences	DE-SC0001084
National Science Foundation Arctic Social Science Program	CHE-0946869
U.S. Department of Energy EPSCoR
Office of Science Programs
King Abdullah University of Science and Technology

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Biomaterials
General Chemistry
Condensed Matter Physics
Materials Chemistry
Electrical and Electronic Engineering

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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{\textendash}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 = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

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

language = "English",

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AU - Hyla, Alexander S.

AU - Winget, Paul

AU - Li, Hong

AU - Risko, Chad

AU - Brédas, Jean Luc

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

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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

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Financiación

ASJC Scopus subject areas

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