Department of Chemistry, Sungkyunkwan University , Suwon, 440-746 Korea.
J Phys Chem A. 2013 Oct 24;117(42):10973-9. doi: 10.1021/jp408473k. Epub 2013 Oct 14.
We have designed seven efficient sensitizers based on the zinc-porphyrin structure for dye sensitized solar cells (DSSCs). The geometries, electronic properties, light harvesting efficiency (LHE), and electronic absorption spectra of these sensitizers are studied using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. We found that the designed sensitizers have smaller HOMO-LUMO energy with broadened and red-shifted absorption bands (300-1100 nm) having high molar extinction coefficient compared to the so far known best sensitizer (YD2-o-C8). The position of HOMO-LUMO energy level of these sensitizers ensures a positive effect on the process of electron injection and dye regeneration. Our theoretical calculations reveal that the new sensitizer can be used as a potential sensitizer for DSSCs compared to YD2-o-C8.
我们设计了七种基于锌卟啉结构的高效敏化剂，用于染料敏化太阳能电池（DSSC）。使用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算对这些敏化剂的几何形状、电子性质、光捕获效率（LHE）和电子吸收光谱进行了研究。我们发现，与迄今为止已知的最佳敏化剂（YD2-o-C8）相比，所设计的敏化剂具有较小的 HOMO-LUMO 能，并且吸收带（300-1100nm）变宽且红移，摩尔消光系数较高。这些敏化剂的 HOMO-LUMO 能级位置确保了对电子注入和染料再生过程的积极影响。我们的理论计算表明，与 YD2-o-C8 相比，新型敏化剂可用作 DSSC 的潜在敏化剂。
