Molecular design of porphyrin dyes for dye sensitized solar cells: A quantitative structure property relationship study

Sita Sirisha Madugula, Soujanya Yarasi

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Porphyrins dyes are known as promising sensitizers for dye sensitized solar cell (DSC) devices because of their intrinsic features with maximum reported light-to-electricity conversion efficiency of about 12%. Our objective in this study is to rationally design new porphyin sensitizers with enhanced photovoltaic (PV) properties, Voc (open-circuit voltage), or Jsc (short-circuit current density) for DSC applications. We have used quantitative structure-property relationship technique following a heuristic approach to build a structure-property (PV) relationship on a dataset of 45 experimentally reported push-pull Zn-porphyrin based sensitizers. The model is further used to predict PV properties; Voc and Jsc of 71 new structures. The model includes a unique combination of constitutional, topological, and electrostatic descriptors along with the widely used quantum chemical descriptors to establish a structure-property relationship. The results furnished guide-in principles in identifying 8 structures as potential candidates based on their frontier molecular orbital energies, absorption in visible-near IR region (extending up to 900 nm), reorganization energies, in addition to favorable PV properties. In conclusion, the study has demonstrated how a subtle variation in porphyrin structure particularly of the auxiliary groups can be used to modulate their PV properties.

Original languageEnglish
Article numbere25385
JournalInternational Journal of Quantum Chemistry
Volume117
Issue number14
DOIs
StatePublished - Jul 18 2017
Externally publishedYes

Keywords

  • descriptors
  • dye sensitized solar cell
  • Porphyrin sensitizers
  • quantitative structure-property relationship
  • Voc and Jsc

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