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http://cimav.repositorioinstitucional.mx/jspui/handle/1004/323| Unexpected electron acceptor behavior of the 1,3,4-thiadiazole oligomer, a DFT study | |
| NORMA ROSARIO FLORES HOLGUIN | |
| Acceso Abierto | |
| Atribución-NoComercial | |
| https://doi.org/10.1016/j.comptc.2015.06.024 | |
| Electronic and structural properties of two conformations including conjugated compounds of fluorene 1,3,4 thiadiazole and the electron acceptor [6,6]-phenyl C61-butyric acid methyl ester or PCBM, (PCBM/TDA10FL) were calculated using density functional theory (DFT) to assess their possible application as organic semiconductor materials in photovoltaic devices. The studied conformations show some appropriate properties to be used in solar cells, as a maximum absorption wavelength within the maximum solar spectrum, but the band gap is not the adequate, showing values over 4 eV. The donor behavior expected for the TDA oligomer changes to electron acceptor as shown the HOMO and LUMO density energy distribution. This led to the study of a third conjugated polymer using poly 3-hexylthiophene as a donor, trying to prove the electro acceptor character shown by fluorene-1,3,4 thiadiazole. Results for the third conformation show a gap energy value and an absorption wavelength, which are suitable for bulk heterojunction solar cells, and the distribution of the HOMO and LUMO indicate that the TDA oligomer chain maintains an electron acceptor behavior. | |
| 2015 | |
| Artículo | |
| Inglés | |
| Sanchez-Bojorge, N. A., Rodriguez-Valdez, L. M., García-Cruz, I., & Flores-Holguin, N. (2015). Unexpected electron acceptor behavior of the 1, 3, 4-thiadiazole oligomer, a DFT study. Computational and Theoretical Chemistry, 1068, 109-116. | |
| BIOLOGÍA Y QUÍMICA | |
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