<strong>A-π-D-π-A</strong>型吲哚类染料敏化剂的光电特性

doi:10.11901/1005.3093.2019.293

材料研究学报

2020, Vol. 34

Issue (1): 50-56 DOI: 10.11901/1005.3093.2019.293

研究论文

本期目录 | 过刊浏览

A-π-D-π-A型吲哚类染料敏化剂的光电特性

鲁效庆(

),张全德,魏淑贤

中国石油大学(华东) 青岛 266580

Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers

LU Xiaoqing(

),ZHANG Quande,WEI Shuxian

China University of Petroleum, Qingdao 266580, China

引用本文:

鲁效庆,张全德,魏淑贤. A-π-D-π-A型吲哚类染料敏化剂的光电特性[J]. 材料研究学报, 2020, 34(1): 50-56.
Xiaoqing LU, Quande ZHANG, Shuxian WEI. Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers[J]. Chinese Journal of Materials Research, 2020, 34(1): 50-56.

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摘要:

基于密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)，通过调整分子骨架结构设计了一系列A-π-D-π-A(受体-π桥-供体-π桥-受体)型吲哚类染料敏化剂，系统研究其光电转化和电子传输微观机理，以论证A-π-D-π-A型染料分子骨架结构的合理性并筛选出高性能吲哚类染料敏化剂。结果表明，基于A-π-D-π-A型骨架结构的吲哚类纯有机染料敏化剂比具有传统D-π-A型骨架结构的敏化剂整体性能更佳，具有适宜的能级结构和轨道电子分布、拓宽的光谱吸收范围、较高的光捕获效率和分子内电子转移(IET)性能。同时，π桥缺电子性能的增强进一步提高了A-π-D-π-A型吲哚类纯有机染料敏化剂的性能。

关键词 ：材料科学基础学科, 吲哚类染料敏化剂, 密度泛函理论, 光电转化, 电子转移

Abstract：

Based on the concept of modification of molecular skeleton structure, a series of (acceptor-π-donor-π-acceptor) A-π-D-π-A type indole-based metal-free organic dye sensitizers were designed, and their photoelectric conversion behavior and the relevant electronic transmission mechanisms were theoretically investigated by using density functional theory and the time-dependent density functional theory. Results show that compared with the traditional D-π-A molecular skeleton structure the overall performance of A-π-D-π-A type indole-based organic dye sensitizers was significantly improved in terms of the appropriate energy level structure and orbital electron distribution, broadened spectral absorption coverage range, improved light-harvesting efficiency and enhanced IET performance. At the same time, it should be noted that the enhancement of electron-deficient properties of the π-bridge could further enhance the properties of A-π-D-π-A type indole-based metal-free organic dye sensitizers.

Key words： foundational discipline in materials science indole-based dye sensitizers density functional theory photoelectric conversion electronic transmission

收稿日期: 2019-06-10

ZTFLH:

TK519

基金资助:山东省自然科学基金(ZR2017MA024);山东省自然科学基金(ZR2019MEM005);中央高校基本科研业务费专项资金(18CX02042A);中央高校基本科研业务费专项资金(18CX07002A);中央高校基本科研业务费专项资金(18CX05011A);研究生创新项目(YCX-2019092)

作者简介: 鲁效庆，男，1979年生，博士

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https://www.cjmr.org/CN/10.11901/1005.3093.2019.293 或 https://www.cjmr.org/CN/Y2020/V34/I1/50

图1 本文设计的染料敏化剂的分子结构示意图

图2 纯有机染料敏化剂的部分前线分子轨道电子分布图

图3 设计的染料敏化剂前三个分子轨道能级及能级差ΔH-L

图4 A-π-D-π-A型纯有机染料敏化剂的模拟吸收光谱

表1 纯有机染料最大吸收峰对应光跃迁的垂直激发能(EV, eV)、吸收强度(?)、相对轨道贡献以及最大光捕获效率和相对光捕获效率

图5 所有纯有机染料敏化剂的模拟LHE光谱

图6 染料敏化剂基态与激发态之间的电子密度差分图

表2 纯有机染料敏化剂的IET参数

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