Jump to main content
Jump to site search


Theoretical investigations on the unsymmetrical effect of β-link Zn–porphyrin sensitizers on the performance for dye-sensitized solar cells

Author affiliations

Abstract

Dye sensitizers play an important role in dye-sensitized solar cells (DSSCs). As a promising strategy for the design of novel porphyrin sensitizers, the asymmetric modification of the porphyrin ring to meso-link porphyrin sensitizer has emerged in recent years, which can improve the light-harvesting properties and enhance the electron distribution. In this work, in order to reveal the essence of the effect of unsymmetrical substitution on the performance of β-link porphyrin dyes in DSSCs, four kinds of common β-link porphyrin dyes with different structures are calculated by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The electronic structures and optical properties of these studied dyes in dimethylformamide (DMF) are also investigated. The key parameters of the short-circuit current density (Jsc), including light harvesting efficiency (LHE), electron injection driving force (ΔGinject), and intra-molecular charge transfer (ICT) are discussed in detail. In addition, the periodic DFT calculations in the dye–TiO2 systems are also employed to investigate the geometrical and electronic injection process of the different connection types of these studied dyes adsorbed on the periodic TiO2 model with an exposed anatase (101) surface. We expect the present study would deepen the understanding of the alternative function of unsymmetrical substitution and may contribute to future DSSC design.

Graphical abstract: Theoretical investigations on the unsymmetrical effect of β-link Zn–porphyrin sensitizers on the performance for dye-sensitized solar cells

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Oct 2017, accepted on 25 Dec 2017 and first published on 02 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07115A
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
  •   Request permissions

    Theoretical investigations on the unsymmetrical effect of β-link Zn–porphyrin sensitizers on the performance for dye-sensitized solar cells

    M. Xie, F. Bai, J. Wang, Y. Zheng and Z. Lin, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP07115A

Search articles by author

Spotlight

Advertisements