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

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

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 wil...

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Bibliographic Details
Main Authors: Malak Lazrak, Hamid Toufik, Sliman Ennehary, Si Mohamed Bouzzine, and Fatima Lamchouri
Format: Article
Language:English
Published: Universidade Federal de Mato Grosso do Sul 2022-04-01
Series:Orbital: The Electronic Journal of Chemistry
Subjects:
Charge transfer; DFT; optoelectronic; triphenylamine; XC functional
Online Access:https://periodicos.ufms.br/index.php/orbital/article/view/15503

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https://periodicos.ufms.br/index.php/orbital/article/view/15503

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