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New π-Conjugated Materials Based on Thienopyrazine As Organic Dye Sensitizers for Organic Photovoltaic Device Applications

Faeq A AL-Temimei1
, Faiz Salih Abbas1 and Azhar S Alaboodi 1
1University of Kufa-College of Sciences-Department of Physics
Email: [email protected]
Abstract.In this work, new organic donor-π-acceptor molecules based on thienopyrazine is
designed and reported. Diverse side based electron groups were presented to evaluate their
impacts on the electronic and photovoltaic properties. The calculations of ground state were
done by employing the DFT-B3LYP/6-31G(d,p) and the TD-DFT method for the excitation
properties of the produced molecules. The results indicated that the “HOMO” and “LUMO”
level are slightly changed and this suggests that there are different structures, playing
important roles in improving the electronic and photovoltaic properties and in improving the
electron accepting ability. The attained values of band gap together with the open circuit
voltage are parameters that can be manipulated to improve the quality of solar cell
applications. Moreover, the results showed that these molecules can be used for a solar cell
as organic sensitizers due to probability of the electron injection process from the molecules
to the conduction band of PC60BM, PC70BM or TiO2, in addition to the help of the
compounds in designing more effective functional photovoltaic organic materials.
Keywords: Thienopyrazine, DFT, π-conjugated, Open circuit voltage, LHE

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