Zhang Ji, Zhang Jian-Zhao, Li Hai-Bin, Wu Yong, Geng Yun, Su Zhong-Min
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Chang Chun 130024, Jilin, P. R. China.
Phys Chem Chem Phys. 2014 Dec 7;16(45):24994-5003. doi: 10.1039/c4cp03355h.
Ten porphyrin sensitizers with different electron-withdrawing groups derived from the best sensitizer SM315 were investigated by means of the density functional theory (DFT) and time-dependent DFT calculations. To this end, major factors affecting the performance of the cell, including light harvesting, electron injection, dye regeneration, and conduction band energy shift are taken into consideration. Especially, the calculated distance (r) from the electron recapture center to the semiconductor surface is used to probe the charge recombination process. In addition, considering the complexity of the porphyrin sensitizers' absorption, the maximum short circuit current density (J(max)sc) is determined for investigating the light harvesting ability quantitatively. We find that when compared to SM315 with 2,1,3-benzothiadiazole, 1 with naphtho[1,2-c:5,6-c]bis[1,2,5]thiadiazole shows better performance due to both larger J(max)sc and r, and 7 with diketopyrrolopyrrole could also be a promising candidate due to the much larger J(max)sc and comparable r.
通过密度泛函理论（DFT）和含时DFT计算，研究了十种源自最佳敏化剂SM315且带有不同吸电子基团的卟啉敏化剂。为此，考虑了影响电池性能的主要因素，包括光捕获、电子注入、染料再生和导带能量位移。特别是，利用计算得到的从电子俘获中心到半导体表面的距离（r）来探究电荷复合过程。此外，考虑到卟啉敏化剂吸收的复杂性，确定了最大短路电流密度（J(max)sc）以定量研究光捕获能力。我们发现，与带有2,1,3-苯并噻二唑的SM315相比，带有萘并[1,2-c:5,6-c]双[1,2,5]噻二唑的1由于具有更大的J(max)sc和r而表现出更好的性能，并且带有二酮吡咯并吡咯的7由于具有大得多的J(max)sc和相当的r也可能是一个有前景的候选者。
