Molecular Design of Organic Dyes with Diketopyrrolopyrrole for Dye- Sensitized Solar Cell: A Theoretical Approach

作者：Wang, Cheng-Long^*; Wang, Jian; Bai, Fu-Quan; Chen, Jie; Zhang, Hong-Xing

来源：International Journal of Quantum Chemistry, 2014, 114(9): 560-567.

DOI：10.1002/qua.24611

• dye-sensitized solar cells
• organic dyes
• diketopyrrolopyrrole
• DFT
• TD-DFT

Three designed metal-free dyes based on 3-(10-butyl-8-(methylthio)-10H-phenothiazin-3-yl)-2-cyanoacrylic acid (V5) are investigated by density functional theory (DFT) and time-dependent DFT to improve the efficiency of V5-based solar cell devices. We have studied the geometrical structures, excitations, electronic structures, and conduction band shift caused by dye adsorption. The results indicate that the designed dyes have several merits compared with V5 including: (i) smaller energy band gaps and the LUMO closer to conduction band of TiO2; (ii) wider absorption spectra and higher oscillator strength; (iii) larger dipole moment that lead to higher V-oc value. Our work suggests that the modification of -bridge with diketopyrrolopyrrole unit is very effective for designing novel metal-free dyes with improved performance for dye-sensitized solar cells (DSSCs). These findings are expected to provide a bright way to design new efficient metal-free organic DSSCs.

• 出版日期2014-5-5
• 单位吉林大学