Zhang Xianxi, Chen Qianqian, Sun Huafei, Pan Tingting, Hu Guiqi, Ma Ruimin, Dou Jianmin, Li Dacheng, Pan Xu
Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:564-71. doi: 10.1016/j.saa.2013.09.020. Epub 2013 Sep 12.
Alkyne bridged porphyrins have been proved very promising sensitizers for dye-sensitized solar cells (DSSCs) with the highest photo-to-electric conversion efficiencies of 11.9% solely and 12.3% co-sensitized with other sensitizers achieved. Developing better porphyrin sensitizers with wider electronic absorption spectra to further improve the efficiencies of corresponding solar cells is still of great significance for the application of DSSCs. A series of triphenyl zinc porphyrins (ZnTriPP) differing in the nature of a pendant acceptor group and the conjugated bridge between the porphyrin nucleus and the acceptor unit were modeled and their electronic and spectral properties calculated using density functional theory. As compared with each other and the experimental results of the compounds used in DSSCs previously, the molecules with a relatively longer conjugative linker and a strong electron-withdrawing group such as cyanide adjacent to the carboxyl acid group seem to provide wider electronic absorption spectra and higher photo-to-electric conversion efficiencies. The dye candidates ZnTriPPE, ZnTriPPM, ZnTriPPQ, ZnTriPPR and ZnTriPPS designed in the current work were found promising to provide comparable photo-to-electric conversion efficiencies to the record 11.9% of the alkyne bridged porphyrin sensitizer YD2-o-C8 reported previously.
炔桥连卟啉已被证明是染料敏化太阳能电池（DSSC）非常有前景的敏化剂，单独使用时最高光电转换效率可达11.9%，与其他敏化剂共敏化时可达12.3%。开发具有更宽电子吸收光谱的更好的卟啉敏化剂以进一步提高相应太阳能电池的效率，对于DSSC的应用仍然具有重要意义。对一系列在侧基受体基团性质以及卟啉核与受体单元之间的共轭桥不同的三苯基锌卟啉（ZnTriPP）进行了建模，并使用密度泛函理论计算了它们的电子和光谱性质。与彼此以及先前用于DSSC的化合物的实验结果相比，具有相对较长共轭连接基且在羧酸基团附近有强吸电子基团（如氰基）的分子似乎能提供更宽的电子吸收光谱和更高的光电转换效率。在当前工作中设计的候选染料ZnTriPPE、ZnTriPPM、ZnTriPPQ、ZnTriPPR和ZnTriPPS有望提供与先前报道的炔桥连卟啉敏化剂YD2-o-C8创纪录的11.9%相当的光电转换效率。
