Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study

Show full item record



Permalink

http://hdl.handle.net/10138/224432

Citation

Mendizabal , F , Mera-Adasme , R , Xu , W-H & Sundholm , D 2017 , ' Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study ' , RSC Advances , vol. 7 , no. 68 , pp. 42677-42684 . https://doi.org/10.1039/c7ra08648b

Title: Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study
Author: Mendizabal, Fernando; Mera-Adasme, Raul; Xu, Wen-Hua; Sundholm, Dage
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2017
Language: eng
Number of pages: 8
Belongs to series: RSC Advances
ISSN: 2046-2069
URI: http://hdl.handle.net/10138/224432
Abstract: Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-phenyl)-10-4-dimethylaminophenylethynyl-20-4-carboxy phenylethynyl porphyrinato]zinc-(II)) and YD2-o-C8 ([5,15bis( 2,6-dioctoxyphenyl)-10-(bis(4-hexylphenyl)amino-20-4-carboxyphenylethynyl)porphyrinato]zinc-(II)) dyes adsorbed on a TiO2 cluster simulating the semiconductor. The binding energy of the dyes with the TiO2 clusters has been calculated at the density functional theory (DFT) level using the B3LYP and CAM-B3LYP functionals. The electronic excitation energies have been calculated at the time-dependent DFT (TDDFT) level for the dyes in the gas and solvent phase employing the B3LYP, CAM-B3LYP and BHLYP functionals. The calculated excitation energies have been compared to values obtained at the algebraic diagrammatic construction through second order (ADC(2)) level of theory. The TDDFT calculations with the B3LYP in tetrahydrofuran solvent with the dye and dye-TiO2 models yield excitation energies that agree well with the transitions in the experimental absorption spectra. Changes in the free energy for electron injection support the better performance of the dyes on the TiO2 clusters.
Subject: DENSITY-FUNCTIONAL THEORY
PORPHYRIN SENSITIZERS
EXCITED-STATES
ABSORPTION PROPERTIES
ENERGY-LEVELS
PERFORMANCE
APPROXIMATION
EFFICIENCY
COMPLEXES
EXCHANGE
116 Chemical sciences
Rights:


Files in this item

Total number of downloads: Loading...

Files Size Format View
c7ra08648b.pdf 977.2Kb PDF View/Open

This item appears in the following Collection(s)

Show full item record