Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects
A. El Assyry,
M. Lamsayah,
I. Warad,
R. Touzani,
F. Bentiss,
A. Zarrouk
Affiliations
A. El Assyry
Laboratory of Polymer Physics and Critical Phenomena, University Hassan II, Department of Physics, Faculty of Sciences Ben M'Sik, Casablanca, Morocco; Laboratory of Optoelectronic, Physical Chemistry of Materials and Environment, Department of Physics, Faculty of Sciences, Ibn Tofail University, PB.133, 1400, Kenitra, Morocco; Corresponding author.
M. Lamsayah
Laboratory of Applied Chemistry and Environment, LCAE, Faculty of Sciences, Mohammed First University, B.P. 717, 60 000, Oujda, Morocco
I. Warad
Department of Chemistry and Earth Sciences, PO Box 2713, Qatar University, Doha, Qatar
R. Touzani
Laboratory of Applied Chemistry and Environment, LCAE, Faculty of Sciences, Mohammed First University, B.P. 717, 60 000, Oujda, Morocco
F. Bentiss
Laboratoire de Catalyse et de Corrosion des Matériaux (LCCM), Faculté des Sciences, Université Chouaib Doukkali, BP 20, 24000, El Jadida, Morocco
A. Zarrouk
Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University, Av. Ibn Battouta, P.O. Box 1014, Agdal-Rabat, Morocco; Corresponding author.
Photovoltaic properties of solar cells based on fifteen organic dyes have been studied in this work. B3LYP/6-311G (d,p) methods are realized to obtain geometries and optimize the electronic properties, optical and photovoltaic parameters for some quinoxaline derivatives. The results showed that time dependent DFT investigations using the CAM-B3LYP method with the polarized split-valence 6-311G (d,p) basis sets and the polarizable continuum model PCM model were sensibly able to predict the excitation energies, the spectroscopy of the compounds. HOMO and LUMO energy levels of these molecules can make a positive impact on the process of electron injection and dye regeneration. Gaps energy ΔEg, short-circuit current density Jsc, light-harvesting efficiency LHE, injection driving force ΔGinject, total reorganization energy λtotal and open-circuit photovoltage Voc enable qualitative predictions about the reactivity of these dyes.
