Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations-Reference-Cited by-同舟云学术

Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations

Published:2021 Issue:9 Volume:23 Page:5376-5384
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Besalú-Sala Pau¹²³⁴^ORCID,Voityuk Alexander A.¹²³⁴⁵^ORCID,Luis Josep M.¹²³⁴^ORCID,Solà Miquel¹²³⁴^ORCID

Affiliation:

1. Institut de Química Computacional i Catàlisi and Departament de Química

2. Universitat de Girona

3. Girona

4. Spain

5. Institució Catalana de Recerca i Estudis Avançats

Abstract

Charge-transfer rate constants (k_CT) are required for the design of fullerene-based solar cells. We have assessed the performance of six long-range corrected hybrid functionals and a meta-hybrid-GGA functional for the calculation of k_CT with the Marcus equation.

Funder

Generalitat de Catalunya

Ministerio de Economía y Competitividad

Ministerio de Educación, Cultura y Deporte

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06510B

Reference73 articles.

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