Work function reduction by a redox-active organometallic sandwich complex
KAUST DepartmentKAUST Solar Center (KSC)
Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-07-14
Print Publication Date2016-10
Permanent link to this recordhttp://hdl.handle.net/10754/621618
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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.
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.
SponsorsThe 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.