Theoretical study on novel double donor-based dyes used in high efficient dye-sensitized solar cells: The application of TDDFT study to the electron injection process

Jungsuttiwong, Siriporn; Tarsang, Ruangchai; Sudyoadsuk, Taweesak; Promarak, Vinich; Khongpracha, Pipat; Namuangruk, Supawadee

doi:10.1016/j.orgel.2012.12.018

Cited by 100 publications

(57 citation statements)

References 54 publications

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“…This character is defined as an interfacial direct charge-transfer injection mechanism. [27,30] This behavior of the electron transfer is highly consistent with the chargetransfer transition of isolated dyes, which is contributed by 67-69 % (H!L). The above results imply that dyes ZnPPA and ZnPCPA with bithiophene as the conjugated bridge and cyanoacrylic acid as the anchoring moiety have sufficient potential to inject an electron from the porphyrin core into the conduction band of TiO 2 film.…”

Section: Optical Electrochemical and Thermal Propertiessupporting

confidence: 77%

“…To generate an efficient charge-separated state, the HOMO should be localized on the donor subunit and the LUMO on the acceptor moiety. [27] The electron-density distributions of ZnPPA, ZnPCPA, and ZnPCTA calculated at the B3LYP/6-31GA C H T U N G T R E N N U N G (d,p) level are illustrated in Figure 5. The frontier molecular orbital shows that in the LUMOs of all dyes, the excited electrons localize on the entire p-conjugated anchoring moiety of bithiophenyl cyanoacrylic acid.…”

Section: Optical Electrochemical and Thermal Propertiesmentioning

confidence: 99%

“…[29] The detail of the method is the same as in our previous work. [27,30] By using the bidentate binding mode of the carboxyl group ( À COOH) on a TiO 2 anatase (101) surface, the two TiÀO bonds of the zinc-porphyrin-(TiO 2 ) 38 complexes were found to be 2.16 with the calculated adsorption energy (E ads ) of À12.79-À13.14 kcal mol À1 (see the Supporting Information), thus indicating strong chemical binding. The HOMO and LUMO orbitals of ZnPPA À A C H T U N G T R E N N U N G (TiO 2 ) 38 and ZnPCPA À A C H T U N G T R E N N U N G (TiO 2 ) 38 complexes are illustrated in Figure 7.…”

Section: Optical Electrochemical and Thermal Propertiesmentioning

confidence: 99%

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Zinc–Porphyrin Dyes with Different meso‐Aryl Substituents for Dye‐Sensitized Solar Cells: Experimental and Theoretical Studies

Sirithip

Prachumrak

Rattanawan

et al. 2014

Chemistry An Asian Journal

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A series of new zinc-porphyrin dyes that contain different meso substituents (phenyl, carbazole phenyl, and carbazole thiophenyl groups) and bithiophenyl cyanoacrylic acid as the π-conjugated anchoring moiety were designed, synthesized, and characterized as sensitizers for dye-sensitized solar cells (DSSCs). The effects of these meso substituents on the properties of the porphyrin dyes were theoretically and experimentally investigated. By meso substitution of the porphyrin ring with carbazole-aryl moieties, the short-circuit current (Jsc ) and open-circuit voltage (Voc ) of the DSSCs were improved as was the power conversion efficiency (η) owing to the influence of both the suppression of dye aggregations and the enhanced charge separation and charge-injection efficiency of the dye to TiO2 films. Among these dyes, ZnPCPA made of the carbazole phenyl meso substituents gave rise to the highest η of 6.24 % (Jsc =13.38 mA cm(-2) , Voc =0.66 V, and fill factor of 0.71).

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Section: Optical Electrochemical and Thermal Propertiessupporting

confidence: 77%

Section: Optical Electrochemical and Thermal Propertiesmentioning

confidence: 99%

Section: Optical Electrochemical and Thermal Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Zinc–Porphyrin Dyes with Different meso‐Aryl Substituents for Dye‐Sensitized Solar Cells: Experimental and Theoretical Studies

Sirithip

Prachumrak

Rattanawan

et al. 2014

Chemistry An Asian Journal

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“…Based on these optimized structures, the lowest-energy gas-phase vertical transitions were calculated (singlets, six states) by TD-DFT using the Coulomb-attenuated functional CAM-B3LYP [40] in combination with the 6-31G(d) basis set as this pairing has been shown to be effective for ICT systems. [41] The S1 state of 4 was optimized using TD-DFT optimization at the CAM-B3LYP/6-31G(d) level of theory with six singlet states. No symmetry constraint was used in any of the calculations.…”

Section: Theoretical Studiesmentioning

confidence: 99%

D–π–A Triarylboron Compounds with Tunable Push–Pull Character Achieved by Modification of Both the Donor and Acceptor Moieties

Zhang

Edkins

Nitsch

et al. 2014

Chemistry A European J

125

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. (2015) 'DA triarylboron compounds with tunable pushpull character achieved by modication of both the donor and acceptor moieties.', Chemistry : a European journal., 21 (1). pp. 177-190. Further information on publisher's website: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details.

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“…[40] The adsorption modeling of two the dye systems was simulated by PBE/DNP in the Dmol 3 program. The optimized structures of TPA1-and TPA2-TiO 2 complex dyes are shown in Figure 4, and the adsorption energies (E ads ) are listed in Table 2.…”

Section: Effect Of Incorporating a Benzothiadiazole (Btd) Moietymentioning

confidence: 99%

Modification of D–A–π–A Configuration toward a High‐Performance Triphenylamine‐Based Sensitizer for Dye‐Sensitized Solar Cells: A Theoretical Investigation

et al. 2014

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In an attempt to shed light on how the addition of a benzothiadiazole (BTD) moiety influences the properties of dyes, a series of newly designed triphenylamine-based sensitizers incorporating a BTD unit as an additional electron-withdrawing group in a specific donor-acceptor-π-acceptor architecture has been investigated. We found that different positions of the BTD unit provided significantly different responses for light absorption. Among these, it was established that the further the BTD unit is away from the donor part, the broader the absorption spectra, which is an observation that can be applied to improve light-harvesting ability. However, when the BTD unit is connected to the anchoring group a faster, unfavorable charge recombination takes place; therefore, a thiophene unit was inserted between these two acceptors, providing redshifted absorption spectra as well as blocking unfavorable charge recombination. The results of our calculations provide valuable information and illustrate the potential benefits of using computation-aided sensitizer design prior to further experimental synthesis.

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Theoretical study on novel double donor-based dyes used in high efficient dye-sensitized solar cells: The application of TDDFT study to the electron injection process

Cited by 100 publications

References 54 publications

Zinc–Porphyrin Dyes with Different meso‐Aryl Substituents for Dye‐Sensitized Solar Cells: Experimental and Theoretical Studies

Zinc–Porphyrin Dyes with Different meso‐Aryl Substituents for Dye‐Sensitized Solar Cells: Experimental and Theoretical Studies

D–π–A Triarylboron Compounds with Tunable Push–Pull Character Achieved by Modification of Both the Donor and Acceptor Moieties

Modification of D–A–π–A Configuration toward a High‐Performance Triphenylamine‐Based Sensitizer for Dye‐Sensitized Solar Cells: A Theoretical Investigation

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