A Density Functional Theory Study of Additives in Electrolytes of a Dye Sensitized Solar Cell

作者：Lee Maeng Eun; Kang Moon Sung; Choi Kwang Hwi^*

来源：BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2013, 34(8): 2491-2494.

DOI：10.5012/bkcs.2013.34.8.2491

• Dye-sensitized solar cells (DSSCs)
• Additive
• Electrolyte
• DFT
• Atomistic simulation

The effect of additives in an electrolyte solution on the conversion efficiency of a dye sensitized solar cell was investigated. A density functional theory (DFT) method was used to examine the physical and chemical properties of nitrogen-containing additives adsorbed on a TiO2 surface. Our results show that additives which cause lower partial charges, higher Fermi level shifts, and greater adsorption energies tend to improve the performance of DSSCs. Steric effects that prevent energy losses due to electron recombination were also found to have a positive effect on the conversion efficiency. In this work, 3-amino-5-methylthio-1H-1,2,4-triazole (AMT) has been suggested as a better additive than the most popular additive, TBP, and verified with experiments.

• 出版日期2013-8-20