Lee Geon Hyeong, Kim Young Sik
J Nanosci Nanotechnol. 2018 Oct 1;18(10):7216-7220. doi: 10.1166/jnn.2018.15482.
A novel carbazole-based organic dye with heteroleptic dual electron acceptors (cyanoacrylic acid and thieno[3,4-b]pyrazine acid) on each side of a quinoxaline was designed, and its electronic and optical properties were investigated theoretically for dye-sensitized solar cells (DSSCs). To gain insight into the factors responsible for photovoltaic efficiency, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations of these dyes were performed. The absorption spectrum of the dyes showed different forms because of the different energy levels of the molecular orbital (MO) of each dye and the intramolecular energy transfer (EnT). Considering the overall properties, the asymmetric organic dye containing the heteroleptic dual acceptors showed a competitive conversion efficiency, greater red-shift, broader absorption spectra, and higher molar extinction coefficient compared to a single acceptor in the conversion efficiency of the DSSCs. These results indicate that heteroleptic dual acceptors produces good photovoltaic properties for DSSC.
设计了一种新型咔唑基有机染料，在喹喔啉的两侧各有一个含杂配体双电子受体（氰基丙烯酸和噻吩并[3,4-b]吡嗪酸），并对其用于染料敏化太阳能电池（DSSC）的电子和光学性质进行了理论研究。为深入了解影响光伏效率的因素，对这些染料进行了密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算。由于每种染料分子轨道（MO）的能级不同以及分子内能量转移（EnT），染料的吸收光谱呈现出不同的形式。综合各项性质，与DSSC转换效率中的单一受体相比，含有杂配体双受体的不对称有机染料表现出具有竞争力的转换效率、更大的红移、更宽的吸收光谱和更高的摩尔消光系数。这些结果表明，杂配体双受体为DSSC产生了良好的光伏性能。
