<br>通过向电子供体引入五元杂环增强锌卟啉染料的光电性能：密度泛函理论和瞬态密度泛函理论研究,ACS Omega

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通过向电子供体引入五元杂环增强锌卟啉染料的光电性能：密度泛函理论和瞬态密度泛函理论研究
ACS Omega ( IF 3.7 ) Pub Date : 2021-09-02 , DOI: 10.1021/acsomega.1c03635
Qingtang Yuan ₁ , Yanmin Yu ₁ , Zhicheng Sun ₂ , Xufeng Song ₁

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为了制备用于染料敏化太阳能电池的高效染料敏化剂，基于最高效的染料之一YD2- o -C8，通过在电子供体中引入富电子杂环，设计了新型锌卟啉染料敏化剂。通过用吡咯基、呋喃基和噻吩基取代 YD2- o -C8 中供体的苯基，获得了五种潜在有效的染料 Dye1-5。使用密度泛函理论和瞬态密度泛函理论方法研究了所设计染料的电子结构、吸收光谱、分子内电荷转移特性和激发态寿命。所有设计的染料都表现出比YD2- o -C8更好的光电性能。与YD2- o -C8相比，设计的新型染料具有更小的前沿分子轨道能隙和Q波段明显的红移吸收光谱。电荷密度差图和分子内电荷转移特性的分析表明，设计的染料可以更好地促进分子内电荷转移和电子空穴分离。在五种设计的染料中，具有吡咯基的 Dye1 表现出最好的性能。分别具有甲基呋喃基和甲基噻吩基的染料 3 和染料 5 表现出次佳的性能。分别具有呋喃基和噻吩基的染料 2 和染料 4 表现最差。引入的甲基可以进一步提高杂环的给电子能力，促进Q带红移和染料分子内电荷转移。新型染料的激发态寿命顺序为：YD2- o -C8<Dye4<Dye2<Dye5<Dye3<Dye1，这表明它们向半导体薄膜注入电子的能力更强。

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Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study

To fabricate highly efficient dye sensitizers for dye-sensitized solar cells, new zinc porphyrin dye sensitizers were designed based on one of the most efficient dyes, YD2-o-C8, by introducing electron-rich heterocyclic rings into the electron donor. Five potentially efficient dyes, Dye1–5, were obtained by replacing the phenyl group of the donor in YD2-o-C8 with pyrrolyl, furyl, and thienyl groups. The electronic structures, absorption spectra, intramolecular charge-transfer characteristics, and excited-state lifetimes of the designed dyes were investigated using the density functional theory and time-dependent density functional theory methods. All the designed dyes exhibit better photoelectric properties than those of YD2-o-C8. Compared with YD2-o-C8, the designed new dyes have smaller frontier molecular orbital energy gaps and obvious red-shifting absorption spectra in the Q band. The analyses of charge density difference plots and intramolecular charge-transfer characteristics indicated that the designed dyes can better promote intramolecular charge transfer and electron–hole separation. Among the five designed dyes, Dye1 with a pyrrolyl group exhibits the best performance. Dye3 and Dye5 with methyl-furyl and methyl-thienyl groups, respectively, exhibit the next best performance. Dye2 and Dye4 with furyl and thienyl groups, respectively, are the worst performers. The introduced methyl group can further improve the electron-donating ability of heterocyclic rings and promote the red shift of the Q bands and intramolecular charge transfer of dyes. The excited-state lifetimes of the new dyes were in the following order: YD2-o-C8 < Dye4 < Dye2 < Dye5 < Dye3 < Dye1, which shows their stronger abilities to inject electrons into semiconductor films.

更新日期：2021-09-14

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