A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor-acceptor type conjugated polymer

KAYI H., Elkamel A.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol.1054, pp.38-45, 2015 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1054
  • Publication Date: 2015
  • Doi Number: 10.1016/j.comptc.2014.12.011
  • Journal Name: COMPUTATIONAL AND THEORETICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.38-45
  • Keywords: Polymer solar cells, DFT, Band gap, Donor-acceptor-donor, Furan, Benzoselenadiazole, EFFECTIVE CORE POTENTIALS, AB-INITIO, MOLECULAR CALCULATIONS, BASIS-SETS, CONTINUUM, COPOLYMERS, DESIGN, ENERGY, COMPUTATION, STRENGTH
  • Ankara University Affiliated: No

Abstract

Quantum chemical calculations are performed using density functional theory (DFT) to investigate the HOMO-LUMO energy gap of the 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based (FSeF) donor-acceptor type conjugated polymer which ascertains the optoelectronic properties and plays a crucial role, especially in polymeric solar cell applications. In this paper, the most stable conformers of the FSeF monomer and its corresponding oligomers are investigated at the B3LYP/Def2TZV and B3LYP/LANL2DZ levels of theory, and their molecular structures are revealed. The band gap of the polymer is determined by linear-fitting and extrapolation of the DFT data. This gap is found to be 1.44 eV and 1.45 eV by the B3LYP/Def2TZV, and B3LYP/LANL2DZ with PCM calculations, respectively. Our theoretical findings related to the band gap of the FSeF polymer (PFSeF) are in good agreement with other experimental studies in the literature and, hence, the theoretical methods used in this study are promising for the design of similar donor-acceptor type novel conjugated polymers. (C) 2014 Elsevier B.V. All rights reserved.