Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells

Md Al Mamunur Rashid, Dini Hayati, Kyungwon Kwak, Jongin Hong

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)


Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (Jsc) and open circuit voltage (Voc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO2)9 anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.

Original languageEnglish
Article number914
Issue number5
Publication statusPublished - 2020 May


  • Azobenzene
  • Density functional theory
  • Dye-sensitized solar cells

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)


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