%0 Journal Article %1 RN252 %A Mendizabal, F. %A Lopez, A. %A Arratia-Perez, R. %A Zapata-Torres, G. %D 2015 %I 2015 Elsevier B.V. %J Computational and Theoretical Chemistry %K absorption adsorption, coordination dqcauchile electronic-structure, energies, energy-levels, ld14-tio2 model, molecules, organic-dyes, performance, porphyrin properties, pseudopotentials sensitizers, spectroscopic spectrum, surface, tddft, %P 117-125 %R 10.1016/j.comptc.2015.08.005 %T Interaction of Ld14 and Tio2 in Dye-Sensitized Solar-Cells (Dssc): A Density Functional Theory Study %U /brokenurl#<Go to ISI>://WOS:000361576000017 %V 1070 %X The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.

@article{RN252, abstract = {The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters. }, added-at = {2019-12-04T03:57:35.000+0100}, author = {Mendizabal, F. and Lopez, A. and Arratia-Perez, R. and Zapata-Torres, G.}, biburl = {https://www.bibsonomy.org/bibtex/2b3a71903b0aeb6c86491e19d1fd0637b/dqcauchile}, doi = {10.1016/j.comptc.2015.08.005}, interhash = {c5b3f2f615e8be5c9d2393e9e12cd4d0}, intrahash = {b3a71903b0aeb6c86491e19d1fd0637b}, issn = {2210-271x}, journal = {Computational and Theoretical Chemistry}, keywords = {absorption adsorption, coordination dqcauchile electronic-structure, energies, energy-levels, ld14-tio2 model, molecules, organic-dyes, performance, porphyrin properties, pseudopotentials sensitizers, spectroscopic spectrum, surface, tddft,}, pages = {117-125}, publisher = {2015 Elsevier B.V.}, timestamp = {2019-12-04T03:58:17.000+0100}, title = {Interaction of Ld14 and Tio2 in Dye-Sensitized Solar-Cells (Dssc): A Density Functional Theory Study}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000361576000017}, volume = 1070, year = 2015 }