Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation

Kayi H., Şen E., Özkılınç Ö.

JOURNAL OF MOLECULAR MODELING, vol.30, pp.1-12, 2024 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 30
  • Publication Date: 2024
  • Doi Number: 10.1007/s00894-024-05985-2
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Biotechnology Research Abstracts, CAB Abstracts, MEDLINE, Veterinary Science Database
  • Page Numbers: pp.1-12
  • Ankara University Affiliated: Yes


Due to the widely known positive contributions of the quinoxaline group in organic semiconductors, we conducted a fully computational study using quantum mechanical methods to investigate the effect of quinoxaline in the electron acceptor unit with the combination of different chalcogen atoms on the band gap of a series of donor–acceptor-donor type conjugated polymers. Using density functional theory, we mainly calculated the electronic band gap values of the structures containing four different chalcogen atoms (O, S, Se, and Te) in the electron donor and acceptor units. While chalcogendiazoloquinoxaline groups were used as the electron acceptor units, furan, thiophene, selenophene, and tellurophene were used as the donor units. Our theoretical results showed that the use of heavy chalcogen atoms in both donor and acceptor units resulted in a low band gap. Besides this, the effect of heavy chalcogen atoms used in the electron donor units is much more pronounced compared to the ones used in the acceptor units. More importantly, our findings proved that the inclusion of the chalcogendiazoloquinoxaline group instead of benzochalcogenadiazole as the acceptor unit significantly decreases the electronic band gap of the conjugated polymer. The lowest band gap was found to be 0.10 eV for the 4,9-di(tellurophen-2-yl)-[1,2,5]telluradiazolo[3,4-g]quinoxaline polymer.