2016 |
Inostroza, N; Mendizabal, F; Arratia-Pérez, R; Orellana, C; Linares-Flores, C Improvement of Photovoltaic Performance by Substituent Effect of Donor and Acceptor Structure of Tpa-Based Dye-Sensitized Solar Cells Artículo de revista Journal of Molecular Modeling, 22 (1), 2016, ISSN: 1610-2940. Resumen | Enlaces | BibTeX | Etiquetas: approximation, cells, density design, dye-sensitized electron-transfer, electronic energy-levels, free functional molecular organic organic-dyes, porphyrins, semiconductor, solar spectra, surface theory, tio2 @article{RN307, title = {Improvement of Photovoltaic Performance by Substituent Effect of Donor and Acceptor Structure of Tpa-Based Dye-Sensitized Solar Cells}, author = { N. Inostroza and F. Mendizabal and R. Arratia-P\'{e}rez and C. Orellana and C. Linares-Flores}, url = {/brokenurl#<Go to ISI>://WOS:000369312100025}, doi = {10.1007/s00894-015-2893-9}, issn = {1610-2940}, year = {2016}, date = {2016-01-01}, journal = {Journal of Molecular Modeling}, volume = {22}, number = {1}, abstract = {We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection process, the electron-donor effect of some specific substituent was studied. Thus, we gave insights into the rational design of organic TPA-based chromophores for use in dye-sensitized solar cells (DSSCs). In addition, we report the HOMO, LUMO, the calculated excited state oxidized potential E-dye*(eV) and the free energy change for electron-injection Delta G(inject)(eV), and the UV-visible absorption bands for TPA-n dyes by a time-dependent density functional theory (TDDFT) procedure at the B3LYP and CAM-B3LYP levels with solvent effect. The results demonstrate that the introduction of the electron-acceptor groups produces an intramolecular charge transfer showing a shift of the absorption wavelengths of TPA-n under studies.}, keywords = {approximation, cells, density design, dye-sensitized electron-transfer, electronic energy-levels, free functional molecular organic organic-dyes, porphyrins, semiconductor, solar spectra, surface theory, tio2}, pubstate = {published}, tppubtype = {article} } We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection process, the electron-donor effect of some specific substituent was studied. Thus, we gave insights into the rational design of organic TPA-based chromophores for use in dye-sensitized solar cells (DSSCs). In addition, we report the HOMO, LUMO, the calculated excited state oxidized potential E-dye*(eV) and the free energy change for electron-injection Delta G(inject)(eV), and the UV-visible absorption bands for TPA-n dyes by a time-dependent density functional theory (TDDFT) procedure at the B3LYP and CAM-B3LYP levels with solvent effect. The results demonstrate that the introduction of the electron-acceptor groups produces an intramolecular charge transfer showing a shift of the absorption wavelengths of TPA-n under studies. |
2016 |
Improvement of Photovoltaic Performance by Substituent Effect of Donor and Acceptor Structure of Tpa-Based Dye-Sensitized Solar Cells Artículo de revista Journal of Molecular Modeling, 22 (1), 2016, ISSN: 1610-2940. |