Molecular Design for Tuning Work Functions of Transparent Conducting Electrodes

Jennifer Braid, Dana Olson, Alan Sellinger, Unsal Koldemir, Amanda Morgenstern, Mark Eberhart, Reuben Collins

Research output: Contribution to journalArticlepeer-review

30 Scopus Citations


In this Perspective, we provide a brief background on the use of aromatic phosphonic acid modifiers for tuning work functions of transparent conducting oxides, for example, zinc oxide (ZnO) and indium tin oxide (ITO). We then introduce our preliminary results in this area using conjugated phosphonic acid molecules, having a substantially larger range of dipole moments than their unconjugated analogues, leading to the tuning of ZnO and ITO electrodes over a 2 eV range as derived from Kelvin probe measurements. We have found that these work function changes are directly correlated to the magnitude and the direction of the computationally derived molecular dipole of the conjugated phosphonic acids, leading to the predictive power of computation to drive the synthesis of new and improved phosphonic acid ligands.
Original languageAmerican English
Pages (from-to)2269-2276
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number12
StatePublished - 2015

NREL Publication Number

  • NREL/JA-5900-64671


  • acid modifiers
  • indium tin oxide
  • transparent conducting oxides
  • work functions
  • zinc oxide


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