Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

There will be scheduled maintenance work beginning on Saturday 15th June 2019 at 8:30 am through to Sunday 16th June 2019 at 11:30 pm (BST).

During this time our website may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 20, 2019
Previous Article Next Article

Rigidified and expanded N-annulated perylenes as efficient donors in organic sensitizers for application in solar cells

Author affiliations

Abstract

A class of N-annulated perylene (NP)-based organic dyes used in dye-sensitized solar cells has been investigated by means of quantum chemical calculations. The NPs are rigidified with thiophene or benzene rings in both a one-sided and two-sided manner on a 5- or 6-member ring and are considered as electron donors in dyes. To gain a better understanding of the effect of such modulation of NP moieties on the dye performance, the geometrical and electronic structures, the optical absorption and intramolecular charge transfer properties of the dyes and dye–TiO2 complexes are analyzed in detail to establish the structure–property relationship. The calculated results indicate that the rigidified NP moieties could improve light-harvesting capacities, modulate the energy levels of frontier orbitals, accelerate intramolecular charge transfer by decreasing the aromaticity of the π-system, decreasing the reorganization energy and avoiding electon trapping in the possible multiple electron transfer pathways, and facilitate charge separation with a lower coulombic attractive energy. In particular, the bilateral dyes via a 6-member immobilization would be promising candidates with excellent performance. We hope that our calculations could give a more in-depth physical insight on the structure–property relationship and provide guidance for the exploration of high-performance NP-based dyes.

Graphical abstract: Rigidified and expanded N-annulated perylenes as efficient donors in organic sensitizers for application in solar cells

Back to tab navigation

Supplementary files

Publication details

The article was received on 07 Feb 2019, accepted on 23 Apr 2019 and first published on 23 Apr 2019


Article type: Paper
DOI: 10.1039/C9CP00779B
Phys. Chem. Chem. Phys., 2019,21, 10488-10496

  •   Request permissions

    Rigidified and expanded N-annulated perylenes as efficient donors in organic sensitizers for application in solar cells

    P. Li, Z. Wang and H. Zhang, Phys. Chem. Chem. Phys., 2019, 21, 10488
    DOI: 10.1039/C9CP00779B

Search articles by author

Spotlight

Advertisements