Computational comparison of conventional and inverted organic photovoltaic performance parameters with varying metal electrode surface workfunction

Christopher E. Petoukhoff, Divya K. Vijapurapu, Deirdre M. O'Carroll

Research output: Contribution to journalArticle

20 Citations (Scopus)


Inverted polymer-based bulk-heterojunction organic photovoltaic (BHJ-OPV) device designs have enabled a breakthrough in operational lifetime through use of stable electrode materials. To date, there have not been systematic performance parameter comparisons between conventional and inverted devices that consider a range of different metal electrodes and presence of native metal oxides at the organic-metal interface. Here, we systematically compute optical and electronic performance parameters for both conventional and inverted BHJ-OPV devices for 15 different electrode types covering a range of workfunctions. We quantitatively demonstrate that (1) high-workfunction metal electrodes (Au, Pd, Ni) are ideal for high-efficiency inverted device performance; and (2) native metal oxide on metal electrodes (e.g., CuO/Cu, Ag2O/Ag, NiO/Ni), which dramatically reduce conventional device efficiencies, can result in highly efficient inverted BHJ-OPV devices (efficiency of up to 6.7% for the P3HT:PCBM system). This work is an important advance over prior studies as it predicts the electrode materials and configurations that can lead to both high efficiency and high stability BHJ-OPV devices.

Original languageEnglish
Pages (from-to)572-583
Number of pages12
JournalSolar Energy Materials and Solar Cells
Issue numberPART B
Publication statusPublished - Jan 1 2014



  • Bulk heterojunction organic photovoltaics
  • Computational methods
  • Inverted device
  • Metal electrode workfunctions
  • Performance parameters

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films

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