Postadsorption Work Function Tuning via Hydrogen Pressure Control

Hermann Edlbauer, Egbert Zojer, Oliver T Hofmann

Research output: Contribution to journalArticlepeer-review


The work function of metal substrates can be easily tuned, for instance, by adsorbing layers of molecular electron donors and acceptors. In this work, we discuss the possibility of changing the donor/acceptor mixing ratio reversibly after adsorption by choosing a donor/acceptor pair that is coupled via a redox reaction and that is in equilibrium with a surrounding gas phase. We discuss such a situation for the example of tetrafluoro-1,4-benzenediol (TFBD)/tetrafluoro-1,4-benzoquinone (TFBQ), adsorbed on Cu(111) and Ag(111) surfaces. We use density functional theory and ab initio thermodynamics to show that arbitrary TFBD/TFBQ mixing ratios can be set using hydrogen pressures attainable in low to ultrahigh vacuum. Adjusting the mixing ratio allows modifying the work function over a range of about 1 eV. Finally, we contrast single-species submonolayers with mixed layers to discuss why the resulting inhomogeneities in the electrostatic energy above the surface have different impacts on the interfacial level alignment and the work function.

Original languageEnglish
Pages (from-to)27162-27172
Number of pages11
JournalThe Journal of Physical Chemistry C
Issue number48
Publication statusPublished - 3 Dec 2015

Fields of Expertise

  • Advanced Materials Science


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