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dc.contributor.authorHyla, Alexander
dc.contributor.authorWinget, Paul
dc.contributor.authorLi, Hong
dc.contributor.authorRisko, Chad
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2016-11-03T08:33:29Z
dc.date.available2016-11-03T08:33:29Z
dc.date.issued2016-07-14
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.
dc.identifier.issn1566-1199
dc.identifier.doi10.1016/j.orgel.2016.06.034
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.
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.
dc.publisherElsevier BV
dc.subjectDensity functional theory
dc.titleWork function reduction by a redox-active organometallic sandwich complex
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalOrganic Electronics
dc.contributor.institutionSchool of Chemistry & Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, United States
dc.contributor.institutionDepartment of Chemistry and Center for Applied Energy Research, University of Kentucky, Lexington,, Kentucky, United States
kaust.personHyla, Alexander
kaust.personLi, Hong
kaust.personBredas, Jean-Luc
kaust.acknowledged.supportUnitIT Research Computing Team
kaust.acknowledged.supportUnitSupercomputing Laboratory
dc.date.published-online2016-07-14
dc.date.published-print2016-10


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