The study of nitroxide radical redox-couple and anatase surface interaction: a guide to choose the best sensitizer

Yuly Kusumawati*, Zahra R. Puteri, Athar L. Ivansyah, Hamzah Fansuri, Muhamad A. Martoprawiro

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Nitroxide radical redox-couple compounds have the potentials to be applied as a redox couple in dye-sensitized solar cell applications since their standard reduction potential reached almost 1 V. Unfortunately, many reports revealed the limitations of nitroxide in dye-sensitized solar cell applications. This study investigates the interaction between several nitroxide radical redox couples with anatase surface. The Ti 14 O 31 H 6 cluster was built as a model of anatase surface. The calculation results show that the limitation of the nitroxide radical redox-couple compounds was laid on the high charge transfer on the TiO 2 surface. The high charge transfer indicates that the charge recombination from the redox-couple species to the semiconductor is preferable and is not beneficial for cell efficiency. The calculation also figures that almost the observed nitroxide radical compounds shifted the TiO 2 conduction band positively to the − 2.5 eV. This finding proved to us that it is important to choose the sensitizer which has a LUMO above − 2.5 eV to avoid the fail of charge injection.

Original languageEnglish
Article number63
JournalTheoretical Chemistry Accounts
Volume138
Issue number5
DOIs
Publication statusPublished - 1 May 2019

Keywords

  • Charge transfer
  • Computational
  • DSSC
  • Nitroxide radical
  • TEMPO

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