Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study-Reference-Cited by-同舟云学术

Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study

Published:2022 Issue:3 Volume:12 Page:1704-1717
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Alkhatib Qabas¹,Helal Wissam¹^ORCID,Marashdeh Ali²³

Affiliation:

1. Department of Chemistry, The University of Jordan, Amman 11 942, Jordan

2. Department of Chemistry, Al-Balqa Applied University, 19 117 Al-Salt, Jordan

3. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P. O. Box 9502, 2300 RA Leiden, The Netherlands

Abstract

The excitation energies of 13 BODIPY dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals. Spin-component-scaled double-hybrid (DSD) functionals are found to show the best performance.

Funder

University of Jordan

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D1RA08795A

Reference152 articles.

1. Dye-Sensitized Solar Cells

2. Meso-Substituted Porphyrins for Dye-Sensitized Solar Cells

3. Recent advances in dye-sensitized solar cells: from photoanodes, sensitizers and electrolytes to counter electrodes