| dc.creator | Ait Aicha, Youssef | |
| dc.creator | Bouzzine, Si Mohamed | |
| dc.creator | Zair, Touriya | |
| dc.creator | Bouachrine, Mohammed | |
| dc.creator | Hamidi, Mohamed | |
| dc.creator | Salgado-Morán, Guillermo | |
| dc.creator | Ramirez Tagle, R. | |
| dc.creator | Mendoza-Huizar, Luis H. | |
| dc.date | 2017-09-02 | |
| dc.date.accessioned | 2019-11-13T15:11:37Z | |
| dc.date.available | 2019-11-13T15:11:37Z | |
| dc.identifier | http://www.jcchems.com/index.php/JCCHEMS/article/view/327 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/112630 | |
| dc.description | Four 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. | en-US |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | Sociedad Chilena de Química | en-US |
| dc.relation | http://www.jcchems.com/index.php/JCCHEMS/article/view/327/184 | |
| dc.rights | Copyright (c) 2017 Journal of the Chilean Chemical Society | en-US |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/4.0 | en-US |
| dc.source | Journal of the Chilean Chemical Society; Vol 62 No 3 (2017): Journal of the Chilean Chemical Society | en-US |
| dc.source | 0717-9707 | |
| dc.source | 0717-9324 | |
| dc.subject | Thienopyrazine | en-US |
| dc.subject | charge transfer properties | en-US |
| dc.subject | donor-acceptor | en-US |
| dc.subject | DFT | en-US |
| dc.title | 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 | en-US |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion | |
