Theoretical Studies on the Adsorption of Eosin Y on TiO2 and the Electron Injection from Eosin Y to Counter Electrode in Dye-sensitized Solar Cell

doi:10.7503/cjcu20150811

Abstract

Abstract:

The density functional calculations of the Eosin Y sensitized different interfaces were performed to analyze their structural, electronic, and charge properties in dye-sensitized solar cells. The obtained results indicate that Eosin Y with configuration H sensitized TiO₂ shows a higher total energy above 59.7 kJ/mol than that with configuration B sensitized TiO₂, while Eosin Y with configuration B sensitized TiO₂ displays larger adsorption energy than that with configuration H adsobed on TiO₂. Therefore, the configuration B would be more favorable for DSSCs. The electron-injection dynamics and quantitative analysis of charge transfer were simulated and computed, respectively. And the results reveal configuration B would provide more injected electrons and a faster electron injection process.

Key words: Densityfunctional theory, Dye sensitized solar cell, Adsorption structure, Interfacial electron injection

TrendMD:

HAO Li, WEI Wei, WANG Jian, ZHANG Hongxing. Theoretical Studies on the Adsorption of Eosin Y on TiO₂ and the Electron Injection from Eosin Y to Counter Electrode in Dye-sensitized Solar Cell[J]. Chem. J. Chinese Universities, 2015, 36(11): 2220.

Figures/Tables 6

Fig.1 Slab model of TiO2(101) surface (A) Top view; (B) side view.

Fig.2 Structures of Eosin Y sensitized TiO2 (A) Configuration H; (B) configuration B.

Fig.3 Orbital distributions of VBM and CBM for the Gamma point(isosurface 0.01 a.u.)

Fig.4 Charge density difference between Eosin Y and TiO2 with isosurface of 0.001 a.u. (A) Configuration H; (B) configuration B. The fuchsia and blue areas refer to the decreased and increased electron densities, respectively.

Fig.5 Time-dependent survival probability in Eosin Y sensitized nanostructures extended along the (101) crystallographic direction in the TiO2 anatase crystal The solid lines represent the exponential fitting to the elementary steps.

Fig.6 Densities of photoexcited electrons at 0, 5 and 50 fs for two different Eosin Y sensitized TiO2

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Theoretical Studies on the Adsorption of Eosin Y on TiO₂ and the Electron Injection from Eosin Y to Counter Electrode in Dye-sensitized Solar Cell

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