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DFT Study of New Donor-π-Acceptor Materials Based on Thieno[2,3-b] Indole Candidate for Organic Solar Cells Application

Faeq A. AL-Temimei1,a* , Lubna A. Alasadi2,b, Azhar S. Alaboodi3  1,2,3University of Kufa- collage of Sciences- Department of Physics
a [email protected], b [email protected]
Keywords: Donor-π-Acceptor, Organic dyes, DFT, HOMO, LUMO, Optoelectronic properties.
Abstract. In the current search, we have reported the theoretical analysis by utilizing DFT (TD-
DFT)-B3LYP at 6-31G (d, p) level on the geometries, optoelectronic and absorption characteristics
of novel series of the donor-π-acceptor dyes. The π-conjugated bridge is based on the thiophene,
benzene, pyridine, and pyrazine; the thieno [2,3-b] indole has been used as an electron donor (D)
and theeacida2-cyanoacrylic has been used as an electron acceptor (A) group. The theoretical
information of the electronic structures, such as energy levels (HOMO and LUMO) and energy gap
of the molecules, is based on studying the dyes in organic solar cells. Consequently, the energy
levels, energy gap, photovoltaic properties, quantum chemical and absorption parameters of all the
dyes have been computed and reported. The calculations show that the dyes under study can
theoretically be good photosensitizers in DSSCs. Moreover, the results indicate that the LUMO
levels of all dyes design lie over the conduction band (Ecb) of the semiconductors TiO2 (or
PC70BM) likewise the HOMO levels lie under the decrease potential vitality of the I
−/I3

(electrolytes) in comparison to the ability of electron transfer from the molecular dye excited state
to TiO2 (or PC70BM) and chargeerenewal after photo-oxidation process, separately.

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