Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study

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dc.contributor.authorAicha, Youssef Ait
dc.contributor.authorBouzzine, Si Mohamed
dc.contributor.authorZair, Touriya
dc.contributor.authorBouachrine, Mohammed
dc.contributor.authorHamidi, Mohamed
dc.contributor.authorSalgado-Morán, Guillermo
dc.contributor.authorTagle, R. Ramirez
dc.contributor.authorMendoza-Huizar, Luis H.
dc.date.accessioned2024-09-10T15:22:12Z
dc.date.available2024-09-10T15:22:12Z
dc.date.issued2017
dc.descriptionIndexación: Scopus
dc.description.abstractFour acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.
dc.description.urihttps://www-scielo-cl.recursosbiblioteca.unab.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000303637&lng=en&nrm=iso&tlng=en
dc.identifier.citationJournal of the Chilean Chemical Society Volume 62, Issue 3, Pages 3637 - 36462017
dc.identifier.doi10.4067/s0717-97072017000303637
dc.identifier.issn0717-9324
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/60014
dc.language.isoen
dc.publisherSociedad Chilena de Quimica
dc.rights.licenseAttribution-NonCommercial 4.0 International CC BY-NC 4.0 Deed
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/deed.en
dc.subjectCharge transfer properties
dc.subjectDFT
dc.subjectDonor-acceptor
dc.subjectThienopyrazine
dc.titleTuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study
dc.typeArtículo
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