Work function reduction by a redox-active organometallic sandwich complex

Handle URI:
http://hdl.handle.net/10754/621618
Title:
Work function reduction by a redox-active organometallic sandwich complex
Authors:
Hyla, Alexander ( 0000-0002-9451-8999 ) ; Winget, Paul; Li, Hong; Risko, Chad; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
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. © 2016 Elsevier B.V.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)
Citation:
Hyla AS, Winget P, Li H, Risko C, Brédas J-L (2016) Work function reduction by a redox-active organometallic sandwich complex. Organic Electronics 37: 263–270. Available: http://dx.doi.org/10.1016/j.orgel.2016.06.034.
Publisher:
Elsevier BV
Journal:
Organic Electronics
Issue Date:
14-Jul-2016
DOI:
10.1016/j.orgel.2016.06.034
Type:
Article
ISSN:
1566-1199
Sponsors:
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorHyla, Alexanderen
dc.contributor.authorWinget, Paulen
dc.contributor.authorLi, Hongen
dc.contributor.authorRisko, Chaden
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2016-11-03T08:33:29Z-
dc.date.available2016-11-03T08:33:29Z-
dc.date.issued2016-07-14en
dc.identifier.citationHyla AS, Winget P, Li H, Risko C, Brédas J-L (2016) Work function reduction by a redox-active organometallic sandwich complex. Organic Electronics 37: 263–270. Available: http://dx.doi.org/10.1016/j.orgel.2016.06.034.en
dc.identifier.issn1566-1199en
dc.identifier.doi10.1016/j.orgel.2016.06.034en
dc.identifier.urihttp://hdl.handle.net/10754/621618-
dc.description.abstractWe 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. © 2016 Elsevier B.V.en
dc.description.sponsorshipThe 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.en
dc.publisherElsevier BVen
dc.subjectDensity functional theoryen
dc.titleWork function reduction by a redox-active organometallic sandwich complexen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalOrganic Electronicsen
dc.contributor.institutionSchool of Chemistry & Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, United Statesen
dc.contributor.institutionDepartment of Chemistry and Center for Applied Energy Research, University of Kentucky, Lexington,, Kentucky, United Statesen
kaust.authorHyla, Alexanderen
kaust.authorLi, Hongen
kaust.authorBredas, Jean-Lucen
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