叶黄素作为染料敏化太阳能电池的一种颜料的实验与计算综合研究。

A Combined Experimental and Computational Study of Chrysanthemin as a Pigment for Dye-Sensitized Solar Cells.

机构信息

Department of Physics, Cheikh Anta Diop University of Dakar, 5005 Dakar-Fann, Senegal.

Department of Physics, Ovidius University of Constanta, 900527 Constanta, Romania.

出版信息

Molecules. 2021 Jan 4;26(1):225. doi: 10.3390/molecules26010225.

DOI:10.3390/molecules26010225

PMID:33406792

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7794710/

Abstract

The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle () calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements.

摘要

采用 GAUSSSIAN 09 模拟方法对作为 TiO 基染料敏化太阳能电池（DSSC）颜料的菊花黄素（矢车菊素 3-葡萄糖苷）进行理论研究。通过密度泛函理论与 B3LYP 函数和 DGDZVP 基组计算中性和阴离子菊花黄素分子的电子光谱。部分去质子化的菊花黄素分子的能级排列更好，激发的光电子具有足够的能量，以便在 DSSC 中转移到 TiO 半导体的导带。此外，我们使用洛神花萼的原始水提物作为菊花黄素的来源，并测试了不同 pH 值的提取物在 DSSC 中的性能。通过紫外-可见光谱对提取物和敏化半导体层进行了表征，并通过电流密度-电压测量对基于原始提取物的 DSSC 进行了表征。