Solvent Effects on Intra-/Intermolecular Charge Transfer in Indoloquinoxaline-Based Dyes

被引：11

作者：

Barati-darband, Fatemeh ^{[1
]}

Izadyar, Mohammad ^{[1
]}

Arkan, Foroogh ^{[1
]}

机构：

[1] Ferdowsi Univ Mashhad, Dept Chem, Computat Chem Res Lab, Fac Sci, Mashhad 9177948974, Razavi Khorasan, Iran

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 13期

基金：

美国国家科学基金会;

关键词：

SENSITIZED SOLAR-CELLS; ORGANIC SENSITIZERS; ELECTRONIC-STRUCTURE; PERTURBATION-THEORY; ABSORPTION-SPECTRA; PERFORMANCE; ENERGY; LIGHT; DERIVATIVES; ELECTRICITY;

D O I：

10.1021/acs.jpca.9b00812

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, kinetics and dynamics of the functionality of indoloquinoxaline-based dye-sensitized solar cells (DSSCs), QX22-QX25, were investigated in gas and solvent media. Quantum chemistry properties of the dyes at the excited states show that each moiety of the (D)(2)-A-pi-A system has a specific effect on the photovoltaic properties. Solvent effect analysis shows that among ethanol, toluene, tetra-hydrofuran, and methylene dichloride, toluene is the preferred medium for intra-/intermolecular charge transfer, dynamically and kinetically. Moreover, the behavior of the light harvesting efficiency (LHE) and incident photon-to-current efficiency (IPCE) are not similar, due to a strong effect of the Gibbs energy of electron injection on the energy conversion efficiency. Finally, the dye composed of -COOH as the anchoring group and thiophene as the pi-spacer is the best candidate to be applied in DSSC due to its better efficiency originated from a lower electrophilicity and electronic chemical potential.

引用

页码：2831 / 2842

页数：12

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