Abstract

IRFAN, Ahmad  and  MAHMOOD, Asif. Computational Designing of Low Energy Gap Small Molecule Acceptors for Organic Solar Cells. J. Mex. Chem. Soc [online]. 2017, vol.61, n.4, pp.309-316. ISSN 1870-249X.

In this study, effort is done to design a series of narrow-band-gap small molecule acceptors for organic solar cells. We have predicated the electronic and optical properties using theoretical methods. Results show that the orbital spatial distribution, HOMO/LUMO energy levels, band gap and optical properties can be systematically changedby modification of terminal acceptor units and conjugated system. Most of the acceptors show low energy gaps reveal thermodynamical more stability. Conjugated system help to tune the electronic properties and decrease the band gap of small molecules. Finally, we have identified potential terminal acceptor groups for proficient organic solar cell materials.

Keywords : Small molecule acceptors; low band gap; organic solar cell; DFT.

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