2016
DOI: 10.1021/acs.jpca.6b08752
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First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO2 Film for Dye-Sensitized Solar Cells

Abstract: The loading of sensitizers on a semiconductor is crucial for determining the light-harvesting efficiency of dye-sensitized solar cells (DSSCs). The interfacial properties of dyes adsorbed on a TiO film, such as adsorption configurations and adsorption energy, can influence the total amount of dye sensitizers that loads and the stability of a DSSC device. Therefore, it is important to characterize the adsorption properties of sensitizers on TiO films atomically and electronically to ensure rational structure-ba… Show more

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Cited by 14 publications
(7 citation statements)
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“…We found that after vdW corrections, A2 and B5 are the most stable adsorption configurations, whereas A1 and B1 are the most stable in PBE calculation, which confirms the consideration of vdW is required for the interaction of dyes with metal oxide surfaces. Further, the calculated adsorption energies are higher than the previously reported values for dyes containing only carboxylic anchoring group and carboxylic with a cyano group 36, 40, 47 . The calculated adsorption energy for tridentate mode (B5) is −1.61 eV, which is higher than the recent study of Tsai et al .…”
Section: Resultscontrasting
confidence: 72%
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“…We found that after vdW corrections, A2 and B5 are the most stable adsorption configurations, whereas A1 and B1 are the most stable in PBE calculation, which confirms the consideration of vdW is required for the interaction of dyes with metal oxide surfaces. Further, the calculated adsorption energies are higher than the previously reported values for dyes containing only carboxylic anchoring group and carboxylic with a cyano group 36, 40, 47 . The calculated adsorption energy for tridentate mode (B5) is −1.61 eV, which is higher than the recent study of Tsai et al .…”
Section: Resultscontrasting
confidence: 72%
“…The calculated adsorption energy for tridentate mode (B5) is −1.61 eV, which is higher than the recent study of Tsai et al . 40 , in which they reported that the tridentate adsorption mode has maximum adsorption energy of −1.31 eV. The larger adsorption energy in our results is due to the implementation of the high level of density functional with van der Walls interactions and higher threshold parameters in our calculations.…”
Section: Resultsmentioning
confidence: 54%
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“…The MK-2 dye possesses a cyanoacrylic acid moiety (=C(−C≡N)COOH) as both electron acceptor and anchoring group (Figure 1c). Previous experimental and theoretical works on the adsorption modes of cyanoacrylic dyes on TiO2 have shown the coexistence of bidentate and tridentate bridging configurations on TiO2 [29][30][31]. According to a recent theoretical study reported by Tsai and coworkers [31], the bidentate configuration is a kinetically trapped adsorption mode, and the tridentate configuration is thermodynamically the most stable.…”
Section: Photocurrent (Pc) Analysismentioning
confidence: 97%
“…Previous experimental and theoretical works on the adsorption modes of cyanoacrylic dyes on TiO2 have shown the coexistence of bidentate and tridentate bridging configurations on TiO2 [29][30][31]. According to a recent theoretical study reported by Tsai and coworkers [31], the bidentate configuration is a kinetically trapped adsorption mode, and the tridentate configuration is thermodynamically the most stable. Considering this, it seems As summarized in Table 2, the most abundant dye in the DSSC is the PC-dye (75%) with Φ inj ~1; however, 20% of the adsorbed dye corresponds to the PCPL-dye having inferior electron injection yields of Φ inj = 0.59-0.65.…”
Section: Photocurrent (Pc) Analysismentioning
confidence: 97%