Robust design of D-π-A model compounds using digital structures for organic DSSC applications

Feng Wang*, Steven Langford, Hiromi Nakai

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


New D−π-spacer−A model compound dye sensitizers (or dyes) are developed using digital structures for organic dyes sensitized solar cells (DSSCs) applications. Based on our previous studies, the model D−π-spacer−A dyes contain building blocks of a di(p-carboxy)-phenylamine as the electron donor and a perylene monoimide as the electron acceptor. The new D−π-spacer−A dyes are constructed through variations of a set of three model π-spacer units, fluorene, 3,4-ethylenedioxythiophene and thiophene. The new dyes are presented by digital structures of π(ijk) in a digital control Π-matrix. If the chromophore database of the π-units is arranged in a defined manner, the new dyes are therefore designed through selecting of the set of three integers (ijk). Properties such as the UV–vis spectra which are calculated using the time-dependent density functional theory (TD-DFT) determine if the new compounds are suitable for organic solar cell purposes. The same strategy can be applied to donors and acceptors in the D−π-spacer−A model compound in order to robust design and build new organic dyes for DSSCs. The digital structures of the organic compounds enhance the machine driven structure-property relationship establishment once the database is sufficiently comprehensive. The present study demonstrates that new compounds obtained through mixing the π-spacer units of fluorene, 3,4-ethylenedioxythiophene and thiophene, e.g. π121 and π211, result in better dyes in DSSC applications. The concise digital structures of the new dyes are able to achieve a more robust design of the organic dyes and other materials.

Original languageEnglish
Article number107798
JournalJournal of Molecular Graphics and Modelling
Publication statusPublished - 2021 Jan


  • Donor−π-spacer−Acceptor model
  • Feature engineering
  • Organic dye digital structures
  • Organic dye sensitized solar cells (DSSCs)
  • Structure-property relationship
  • Surrogate model for new organic dye design
  • Time-dependent density functional theory (TD-DFT) calculations
  • UV–Vis spectrum

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry


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