Issue 28, 2020

Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective

Abstract

The electronic properties of dyes can be readily tuned by modifying the structure. Herein, the polyoxometalate (POM)-based dyes derived from dye XW11 with new patterns, donor–acceptor–π linker–acceptor (D–A–π–A) structure (dye 1), and D–π–A–π–A structure (dye 2) were designed by inserting a POM moiety besides the extensively exploited D–π–A structure (dye 3). Based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, the configuration effect on the designed dyes was investigated. The results indicate that dye 3 possesses the largest short-circuit photocurrent density JSC due to the red-shifted absorption spectra, superior intramolecular charge transfer (ICT) parameters and the largest electron injection efficiency. At the same time, dye 1 with a D–A–π–A structure not only benefits the conduction band energy shift, but also retards the charge recombination and dye aggregation effect, which is beneficial for open-circuit photovoltage VOC. Moreover, the dynamics analysis of interfacial electron transfer shows that the electrons in dye 1 are almost completely injected after 14 fs, while it takes a long time for dyes 2 and 3. The present work is expected to establish a structure–property relationship for future dye design.

Graphical abstract: Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective

Supplementary files

Article information

Article type
Paper
Submitted
06 May 2020
Accepted
22 May 2020
First published
30 May 2020

Phys. Chem. Chem. Phys., 2020,22, 16032-16039

Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective

Y. Gao, W. Guan, X. Wang, R. Jia, L. Yan and Z. Su, Phys. Chem. Chem. Phys., 2020, 22, 16032 DOI: 10.1039/D0CP02449J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements