%0 Journal Article %1 RN307 %A Inostroza, N. %A Mendizabal, F. %A Arratia-P, R., R. %A Orellana, C. %A Linares-Flores, C. %D 2016 %J Journal of Molecular Modeling %K absorption alignment, approximation, cells, density design, dqcauchile dye-sensitized electron-transfer, electronic energy-levels, free functional molecular organic organic-dyes, porphyrins, semiconductor, solar spectra, surface theory, tio2, %N 1 %R 10.1007/s00894-015-2893-9 %T Improvement of Photovoltaic Performance by Substituent Effect of Donor and Acceptor Structure of Tpa-Based Dye-Sensitized Solar Cells %U /brokenurl#<Go to ISI>://WOS:000369312100025 %V 22 %X 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.

@article{RN307, 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.}, added-at = {2019-12-04T03:57:35.000+0100}, author = {Inostroza, N. and Mendizabal, F. and {Arratia-P, R.}, R. and Orellana, C. and Linares-Flores, C.}, biburl = {https://www.bibsonomy.org/bibtex/2117eb41e26b1ab0fc6757208b7c55b73/dqcauchile}, doi = {10.1007/s00894-015-2893-9}, interhash = {bb6118c99ae4a7b739665e82d714b465}, intrahash = {117eb41e26b1ab0fc6757208b7c55b73}, issn = {1610-2940}, journal = {Journal of Molecular Modeling}, keywords = {absorption alignment, approximation, cells, density design, dqcauchile dye-sensitized electron-transfer, electronic energy-levels, free functional molecular organic organic-dyes, porphyrins, semiconductor, solar spectra, surface theory, tio2,}, number = 1, timestamp = {2019-12-04T03:58:17.000+0100}, title = {Improvement of Photovoltaic Performance by Substituent Effect of Donor and Acceptor Structure of Tpa-Based Dye-Sensitized Solar Cells}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000369312100025}, volume = 22, year = 2016 }