Different Electron-withdrawing Groups in π Spacers Effect on the Performance of Dye-sensitized Solar Cells Based on Triphenylamine-cyanoacrylic Acid Dyes†

doi:10.7503/cjcu20150094

Abstract

Abstract:

We performed this work in order to rationalize the negative effect of introducing different electron-withdrawing groups in phenylene-based π-spacers on the performance of dye-sensitized solar cells based on five organic dyes consisting of triphenylamine as donor and cyanoacrylic acid as acceptor. UV-absorption spectrum, the electron injection driving force, the shift of the conduction band energy level and the interaction energy of dye-I₂ and so on, were carried out with density functional theory(DFT) and time-dependent DFT, which are associated with the performance of cell. The results reveal that charge recombination between injected electrons and iodine as well as the electron injection driving force limit the open-circuit photovoltage and the short-circuit current density, respectively, eventually led to the reduce of conversion efficiency. Therefore, in design and development more efficient dyes in future, except for considering the absorption spectrum, the interaction between dyes and I₂and the electron injection efficiency should be taken into account as the critical factors for the efficiency of dye-sensitized solar cell(DSSC).

Key words: Dye-sensitized solar cell, Density functional theory, Electron-withdrawing group, Charge recombination, Electron injection driving force

CLC Number:

O641

TrendMD:

GU Dongmei, ZHANG Jianzhao, ZHANG Ji, LI Haibin, GENG Yun, SU Zhongmin. Different Electron-withdrawing Groups in π Spacers Effect on the Performance of Dye-sensitized Solar Cells Based on Triphenylamine-cyanoacrylic Acid Dyes^†[J]. Chem. J. Chinese Universities, 2015, 36(7): 1344.

Figures/Tables 6

Fig.1 Molecular structures of dyes 1—5

Fig.2 Total(a) and Partial(b) density of state(DOS) for dye 1 adsorbed on (TiO2)38 clusterThe dash line intercepts with the energy axis correspond to calculated ECB edges.

Fig.3 Optimized molecular structures of the dye-I2 adducts with the corresponding interaction energies and the distances to TiO2 surface

Table 1 Computed maximum absorption wavelengths(λmax), the molar absorption coefficient(ε), and the nature of the transitions of dyes 1—5 corresponding to S0 →S1 in CH2Cl2 solution by TD-PCM-CAM-B3LYP/6-31G* method based on B3LYP/6-31G* geometries, and the electron injection driving force(ΔGinj)

Dye	State	Main configuration^a	λ_max/nm(eV)	ε^b/ (L·mol^-1·cm^-1)	λ_max/ nm(eV)^[36]	ΔG_inj/eV
1	S₀→S₁	HOMO→LUMO(76%), HOMO-1→LUMO(14%)	426(2.91)	137506	438(2.33)	1.20
2	S₀→S₁	HOMO→LUMO(78%), HOMO-1→LUMO(12%)	451(2.75)	128008	441(2.29)	0.96
3	S₀→S₁	HOMO→LUMO(78%), HOMO-1→LUMO(12%)	451(2.75)	129357	444(2.28)	0.95
4	S₀→S₁	HOMO→LUMO(71%), HOMO-1→LUMO(13%)	417(2.97)	108957	425(2.34)	1.23
5	S₀→S₁	HOMO→LUMO(82%), HOMO-1→LUMO(10%)	480(2.58)	122658	500(2.11)	0.73

Fig.4 Calculated absorption spectra of the dyes 1—5(a—e) in CH2Cl2 solution at TD-CAM-B3LYP/6-31G*/PCM level of theory

Fig.5 Schematic representation of calculated the ground state oxidation potentials(Edye) and the excited(Edye*) state oxidation potential values of dyes 1—5

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