The Role of the Conjugate Bridge in Electronic Structures and Related Properties of Tetrahydroquinoline for Dye Sensitized Solar Cells

International Journal of Molecular Sciences

Cai-Rong Zhang²  Li Liu²  Jian-Wu Zhe³  Neng-Zhi Jin³  Yao Ma³  Li-Hua Yuan¹  Mei-Lin Zhang¹  You-Zhi Wu²  Zi-Jiang Liu⁴ 

[1] Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, Gansu, China; E-Mails:;State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, Gansu, China; E-Mails:;Gansu Computing Center, Lanzhou 730030, Gansu, China; E-Mails:;Institute of Electronic Information Science and Technology, Lanzhou City University, Lanzhou 730070, Gansu, China; E-Mail:

关键词: tetrahydroquinoline dyes;    electronic structure;    density functional theory;    absorption spectra;    dye sensitized solar cells;   

DOI  :  10.3390/ijms14035461

来源: mdpi

【 摘 要 】

To understand the role of the conjugate bridge in modifying the properties of organic dye sensitizers in solar cells, the computations of the geometries and electronic structures for 10 kinds of tetrahydroquinoline dyes were performed using density functional theory (DFT), and the electronic absorption and fluorescence properties were investigated via time dependent DFT. The population analysis, molecular orbital energies, radiative lifetimes, exciton binding energies (EBE), and light harvesting efficiencies (LHE), as well as the free energy changes of electron injection (ΔG^inject ) and dye regeneration (. So the extending of conjugate bridge with thiopene units in organic dye is an effective way to increase the harvest of solar light, and it is also favorable for electron injection due to their larger ΔG^inject. While the inversely correlated relationship between EBE and LHE implies that the dyes with lower EBE produce more efficient light harvesting.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.