Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (08): 1885-1891.doi: 10.3866/PKU.WHXB201205301

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Effect of Donor Moieties on the Electronic Structures and Absorption Spectra of Indoline Dyes

LIANG Gui-Jie1,2, ZHONG Zhi-Cheng1, CHEN Mei-Hua1, XU Jie3, XU Wei-Lin3, HE Ping1, HOU Qiu-Fei1, LI Zai-Fang1   

  1. 1. Research Center for Materials Science & Engineering, Hubei University of Arts and Science, Xiangyang 441053, HuBei Province, P. R. China;
    2. State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, P. R. China;
    3. Key Laboratory of Green Processing and Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, Wuhan 430073, P. R. China
  • Received:2012-03-15 Revised:2012-05-30 Published:2012-07-10
  • Contact: LIANG Gui-Jie, ZHONG Zhi-Cheng E-mail:lgj511011@163.com; zczhongf@163.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51003082), Key Project of Science and Technology Research of Ministry of Education, China (208089), and Natural Science Foundation of Hubei Province, China (2011CDC062).

Abstract:

The electronic structures and absorption spectra of indoline dyes containing different donors (ID1-ID3) were investigated by density functional theory (DFT) and time-dependent DFT, at the B3LYP and PBE1PBE levels, respectively. The effects of the donor moieties on the molecular structures, absorption spectra, and photovoltaic performance have been compared. The results indicate the increase in the number of phenyl groups in the donor decreases the highest occupied molecular orbital-the lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and red-shifts the absorption band. This is related to the increased conjugation from ID1 to ID2 and ID3. The absorption spectra and LUMO energy level act as two criteria for the photovoltaic performance of a dye by determining the light harvesting efficiency and charge injection process, respectively. Considering the above two factors' contribution to the performance of a photovoltaic cell, ID3 with a long absorption band and high extinction coefficient, as well as a favorable LUMO energy level has been confirmed theoretically to be the best dye of ID1-ID3, which is consistent with experiment results.

Key words: Density functional theory, Dye-sensitized solar cell, Indoline dye, Molecular structure, Absorption spectrum

MSC2000: 

  • O641