Journal of Material Sciences & Engineering

Kamel Alimi

Publications

• Research Article
  Theoretical Approach Towards Rational Design and Characterization of Benzo[1,2-b:5-B�¢����]dithiophene (BDT)-Based (A-D-A) Small Molecules of Relevance for High Performance Solar Cells
  Author(s): Khlaifia D, Mestiri T, Mabrouk L and Kamel AlimiKhlaifia D, Mestiri T, Mabrouk L and Kamel Alimi
  
  Benzo[1,2-b:5-B’]dithiophene (BDT)–based small molecules with acceptor-donor-acceptor (A-D-A) structure were designed based on the experimental system BDTT-S-TR (1) for use as potential donor materials for organic photovoltaic (OPV) devices. Their geometry structures, electronic properties and other key parameters related to OPVs such as absorption spectra, energetic driving forces ΔE L-L, power conversion efficiencies (PCEs) and intramolecular charge transfer properties have been investigated by means of density functional theory (DFT) and time dependent density functional theory (TDDFT) methods. These have been exploited as donor materials for a heterojunction with [6,6] phenyl-C71-butyric acid methyl ester (PC70BM) as acceptor material. Based on Marks model, an excellent agreement between the experimental and predicted PCE was obtained for the reported system 1/PC.. Read More»
  DOI: 10.4172/2169-0022.1000423

  Abstract PDF