Li Xinrui, Song Peng, Zhao Dongpeng, Li Yuanzuo
Department of Physics, Liaoning University, Shenyang 110036, China.
College of Science, Northeast Forestry University, Harbin 150040, China.
Materials (Basel). 2020 Oct 29;13(21):4834. doi: 10.3390/ma13214834.
Organic molecules with donor and acceptor configures are widely used in optoelectronic materials. Triphenylamine dyes (TPCTh and TPCRh) are investigated via density functional theory (DFT) and time-dependent DFT. Some microscopic parameters related to light absorption and photoelectric formation are calculated to interpret the experimental performance in dye-sensitized solar cells (DSSC). Considering that coumarin derivatives (Dye 10 and Dye 11) have good donor and acceptor structures, they also have a COOH group used as an anchoring group to connect with semiconductors. Thus, the two dyes' photophysical and photoelectric properties are analyzed to estimate the performance and application in DSSCs.
具有供体和受体构型的有机分子在光电子材料中被广泛应用。通过密度泛函理论（DFT）和含时密度泛函理论对三苯胺染料（TPCTh和TPCRh）进行了研究。计算了一些与光吸收和光电形成相关的微观参数，以解释染料敏化太阳能电池（DSSC）中的实验性能。考虑到香豆素衍生物（染料10和染料11）具有良好的供体和受体结构，它们还具有一个用作锚定基团以与半导体连接的COOH基团。因此，对这两种染料的光物理和光电性质进行了分析，以评估其在染料敏化太阳能电池中的性能和应用。
