DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells.

Authors:
Si Mohamed Bouzzine
Si Mohamed Bouzzine
Regional Center for Education and Training Professions,
teacher trainerb
computational molecular
Eraachidia, Morocco | Morocco

Chem Cent J 2016 27;10:67. Epub 2016 Oct 27.

ESTM, (LASMAR), University Moulay Ismaïl, Meknes, Morocco.

Background: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated.

Methods: The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules.

Results: The trend of the calculated HOMO-LUMO gaps nicely compares with the spectral data. In addition, the estimated values of the open-circuit photovoltage (V) for these compounds were presented in two cases/PCBM and/PCBM.

Conclusion: The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.

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Source
http://dx.doi.org/10.1186/s13065-016-0216-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5084391PMC

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October 2016
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