Study of the structural and optoelectronic properties of dye solar cells based on phosphonic acid anchoring by DFT functionals
Author:
Affiliation:
1. Laboratoire Chimie-Physique
2. Matériaux et Environnement
3. Faculty of Science and Technology
4. University Moulay Ismaïl of Meknes
5. Errachidia
Abstract
The choice of the functional and an adequate basis set for reproducing the experimental data of T4-BTDA phosphonic acid-based dye is made by using six functionals and four atomic basis sets.
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry,Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2021/NJ/D0NJ03971C
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