Electronic structure of fullerene derivatives in organic photovoltaics

Rie Nakanishi, Ayumi Nogimura, Ritsuko Eguchi, Kaname Kanai

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


The electronic structures of the fullerene derivatives [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), [6,6]-diphenyl C62bis (butyric acid methyl ester) (bisPCBM), C70, [6,6]-phenyl-C71-butyric acid methyl ester (PC70BM), [6,6]-phenyl-C61-butyric acid butyl ester (PCBB), [6,6]-phenyl-C61-butyric acid octyl ester (PCBO), [6,6]-thienyl-C61-butyric acid methyl ester (TCBM), and indene-C60bisadduct (ICBA), which are frequently used as n-type materials in organic photovoltaics, were studied by ultraviolet photoelectron spectroscopy and inverse photoemission spectroscopy. We also performed molecular orbital calculation based on density functional theory to understand the experimental results. The electronic structures near the energy gap of the compounds were found to be governed predominately by the fullerene backbone. The side chains also affected the electronic structures of the compounds. The ionization energy and electron affinity were strongly affected by the number of carbons and functional groups in the side chain.

Original languageEnglish
Pages (from-to)2912-2921
Number of pages10
JournalOrganic Electronics
Issue number11
Publication statusPublished - Nov 2014


  • Electronic structure
  • Fullerene derivatives
  • Inverse photoemission spectroscopy (IPES)
  • Organic photovoltaic (OPV)
  • Ultraviolet photoelectron spectroscopy (UPS)

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • General Chemistry
  • Condensed Matter Physics
  • Materials Chemistry
  • Electrical and Electronic Engineering


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