含时密度泛函理论
色素敏化染料
卟啉
密度泛函理论
光化学
材料科学
激发态
吸收(声学)
反应速率常数
太阳能电池
化学
光电子学
计算化学
物理化学
动力学
原子物理学
物理
复合材料
电解质
量子力学
电极
作者
Wei‐Lu Ding,Yiming Cui,Lina Yang,Quan‐Song Li,Zesheng Li
标识
DOI:10.1016/j.dyepig.2016.09.002
摘要
Co-sensitization has been considered as a helpful strategy for improving the conversion efficiency in dye-sensitized solar cells (DSSCs). In this present, Zinc porphyrin dyes 1–4 have been designed based on SM315 which has achieved the record efficiency (13%). Simultaneously, these new dyes are anticipated to replace the previous dye XW11 which is analogous to SM315 in co-sensitization system. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been carried out on the electronic structure and optical properties. Our results show that dye 4 can be the candidate due to its complementary absorption spectrum with co-sensitizer WS-5, sound lifetime of excited state, stronger electronic coupling with TiO2, larger electron injection rate constant, and smaller electron-hole recombination rate constant, as well as most positive-shift of the CB of TiO2. We hope this work is helpful for design Zn-porphyrin dye with target properties to improve the performance of DSSCs.
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