Citation: LI Hui-Xue, ZUO Guo-Fang, LI Zhi-Feng, WANG Xiao-Feng, ZHENG Ren-Hui. Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material[J]. Acta Physico-Chimica Sinica, ;2015, 31(5): 866-876. doi: 10.3866/PKU.WHXB201503254 shu

Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material

1.
1 College of Chemical Engineering and Technology, Tianshui Normal University, Tianshui 741001, Gansu Province, P. R. China;
2 State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China

Received Date: 27 February 2015
Available Online: 25 March 2015
Fund Project: 国家自然科学基金(21465021, 21463023) (21465021, 21463023) 教育部重点项目(211189) (211189) 甘肃省自然科学基金(1208RJZE139) (1208RJZE139)甘肃省高校领军人才项目(11zx-04)资助 (11zx-04)

We used first-principles calculations to investigate the photo-induced electron transfer (PIET) process of the hemicyanine-(TiO₂)_n complex ((TiO₂)_n-dye) for n=5, 9, 15. The geometries of the (TiO₂)_n-dye in the ground state were optimized using density functional theory (DFT) and their excited states were investigated using the time-dependent DFT (TDDFT) method. The excited energies, which were calculated using the longrange- corrected functionals, CAM-B3LYP and ωB97X-D, were in od agreement with the experimentally observed values. The wave functions based on DFT were used to calculate the charge transfer integrals by the generalized Mulliken-Hush (GMH) approach. In addition, the photo-induced charge separation rate constant (k_CS) and charge recombination rate constant (k_CR) were calculated using Marcus theory. The calculated results showed that there were a cascade of electron transfer channels from the dye into the (TiO₂)_n cluster, which increases the k_CS value. In contrast, the single channel of charge recombination decreases the k_CR value, which is negligible compared with k_CS, indicating that electron recombination is not favored.
- Theoretical study,
- Hemicyanine dye,
- (TiO₂)_n cluster,
- Electron transfer
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