Effect of Exchange–correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-based Dyes

  • Malak Lazrak Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ)Polydisciplinary Faculty of Taza Sidi Mohamed Ben Abdellah University of Fez
  • Hamid Toufik Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ)Polydisciplinary Faculty of Taza Sidi Mohamed Ben Abdellah University of Fez
  • Sliman Ennehary Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ)Polydisciplinary Faculty of Taza Sidi Mohamed Ben Abdellah University of Fez
  • Si Mohamed Bouzzine Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ)Polydisciplinary Faculty of Taza Sidi Mohamed Ben Abdellah University of Fez
  • and Fatima Lamchouri Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ)Polydisciplinary Faculty of Taza Sidi Mohamed Ben Abdellah University of Fez
Keywords: Charge transfer; DFT; optoelectronic; triphenylamine; XC functional

Abstract

The importance of the Density Functional Theory (DFT) calculation approach lies in their ability to provide a highly accurate prediction of structural and optoelectronic properties. However, the traditional methods of DFT failed to predict optoelectronic properties satisfactorily. Therefore, it will be necessary to examine methods containing different percentages of Hartree-Fock exchange and correlation in order to find the most suitable functionals. DFT and Time-Dependent-DFT (TD-DFT) calculations was carried out using four different functionals approximations incorporating a different amount of Hartree Fock exchange (B3LYP, BHandHLYP, CAM-B3LYP and LCωPBE), in order to evaluate their accuracies to predict the geometrical, optoelectronic and charge transfer properties of four triphenylamine-based dyes for Dye-Sensitized Solar Cells (DSSCs) applications. The functional hybrid B3LYP was the best among adopted functional that reproduced the geometrical, optoelectronic and charge transfer properties. On the other hand, it has been shown that the Hartree-Fock exchange percentage for BHandHLYP, significantly improved TD-DFT results in the case of organic dyes. Moreover, the corrected long-range functionals (CAM-B3LYP and LC-wPBE) present valuable tools for giving results of comparable precision with experimental optical data. In terms of the choice of the most appropriate functional for computational calculation, the obtained results can be useful for future DSSC applications.

DOI: http://dx.doi.org/10.17807/orbital.v14i1.1682

Graphical abstract
Published
2022-04-08
How to Cite
Lazrak, M., Toufik, H., Ennehary, S., Bouzzine, S. M., & Lamchouri, and F. (2022). Effect of Exchange–correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-based Dyes. Orbital: The Electronic Journal of Chemistry, 14(1), 45-52. Retrieved from https://periodicos.ufms.br/index.php/orbital/article/view/15503