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

54 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

Bibliographical note

Funding Information:
Funding: This research was supported by the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Ministry of Trade, Industry and Energy (MTIE) of Korea (No. 20193010014740), the National Research Foundation of Korea (NRF) Grant funded by the Ministry of Science and ICT (MSIT) for First-Mover Program for Accelerating Disruptive Technology Development (NRF-2018M3C1B9088457), and Basic Science Research Program through the NRF funded by the Ministry of Education (NRF-2019R1F1A1063669).

Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.


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

ASJC Scopus subject areas

  • General Chemical Engineering
  • General Materials Science


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