Journal of Materials Science and Engineering with Advanced TechnologyAuthor's: M. Amine, M. Hamidi, A. Amine and M. Bouachrine
Pages: [39] - [61]
Received Date: December 3, 2013; Revised March 16, 2014
Submitted by:
In the present work, four new 
compounds based on
4,7(dithien-2-yl)-2,1,3-benzothiadiazole have been studied by quantum
chemistry to predict the suitable structures for solar cells
application with the aim to synthesize them later.
Geometric parameters were calculated by using DFT (density functional
theory) at B3LYP/6-31G (d, p) level. The absorption spectra were
simulated by TD-DFT (time dependent density functional theory) at the
same level.
For identical 
and electron donor groups, we introduced
different acceptor groups in the side of the base molecule to examine
their effect on the structural and electronic properties.
The highest occupied molecular orbital (HOMO) and the lowest
unoccupied molecular orbital (LUMO) levels of these compounds were
calculated and compared to LUMO of fullerenes 
acid methyl ester ([60]PCBM) and its
derivative (2,4,6-OMe-[60]PCBM) to estimate the effectiveness of these
molecules as electron donors in bulk-heterojunction (BHJ) small
molecules-fullerene solar cells. Geometries of the three fullerenes
have been optimized at B3LYP/6-31G(d, p) level.
Electronic, optical, and photovoltaic properties have been reported in
order to predict the BHJ solar cell device efficiency for studied
compounds.
DFT, small molecules, BHJ, fullerene, band gap, Voc, efficiency.
