A robust approach to evaluate the dye performance:Jmax sc and dye-TiO2 interface charge transfer pro

• 作 者: Ling-Jun He Jian Wang Hong-Xing Zhang
• 机 构: Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin Unive
• 出 处: 第十三届全国量子化学会议
• 发表日期: 2017年10期
• 关键词: Density functional theory Dye-sensitized solar cell Organic dye Jmax sc Charge t

　　With DFT and TD-DFT approaches,the following aspects(molecular geometry,electronic structure,intramolecular charge transfer,light harvesting efficiency,and dye-TiO2 interface electron transfer)are explored to improve the overall photo-to-current efficiency of DSSC.