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, Y.A.
dc.contributor.authorBouzzine, S.M.
dc.contributor.authorZair, T.
dc.contributor.authorBouachrine, M.
dc.contributor.authorHamidi, M.
dc.contributor.authorSalgado-Morán, G.
dc.contributor.authorTagle, R.R.
dc.contributor.authorMendoza-Huizar, L.H.
dc.date.accessioned2018-03-13T19:21:27Z
dc.date.available2018-03-13T19:21:27Z
dc.date.issued2017
dc.descriptionIndexación: Scopus.es_ES
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.es_ES
dc.description.urihttps://scielo.conicyt.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, 2017, Pages 3637-3646es_ES
dc.identifier.issn0717-9324
dc.identifier.otherhttp://dx.doi.org/10.4067/s0717-97072017000303637
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/5431
dc.language.isoenes_ES
dc.publisherSociedad Chilena de Quimicaes_ES
dc.subjectCharge transfer propertieses_ES
dc.subjectDFTes_ES
dc.subjectDonor-acceptor Thienopyrazinees_ES
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 studyes_ES
dc.typeArtículoes_ES
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