Theoretically studying the optoelectronic properties of oligomers based on 2.7-divinyl-cabazole

Mohamed Jabha; Abdellah El Alaoui; Abdellah Jarid; El Houssine Mabrouk

doi:10.26850/1678-4618eqj.v47.1.2022.p40-54

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Published: Jan 1, 2022

DOI: https://doi.org/10.26850/1678-4618eqj.v47.1.2022.p40-54

Mohamed Jabha

University of Moulay Ismail, Faculty of Sciences and Technics, Errachidia, Morocco. University of Cadi Ayyad, Faculty of Sciences Semlalia, Marrakech, Morocco.

http://orcid.org/0000-0002-8070-8521

Abdellah El Alaoui

University of Moulay Ismail, Faculty of Sciences, Meknes, Morocco.

http://orcid.org/0000-0003-0392-9467

Abdellah Jarid

University of Cadi Ayyad, Faculty of Sciences Semlalia, Marrakech, Morocco.

http://orcid.org/0000-0002-9837-1816

El Houssine Mabrouk

University of Moulay Ismail, Faculty of Sciences and Technics, Errachidia, Morocco. Sidi Mohamed Ben Abdellah University, Faculty of Sciences, Fez, Morocco.

http://orcid.org/0000-0003-1235-479X

Abstract

This work consists of theoretically studying the electronic and optical properties of 9-(4-octyloxyphenyl)-2.7-divinyl-carbazole (PCrV) oligomers. This study has been undertaken using the density functional theory (DFT) method at the B3LYP/6-31G (d,p) level and BP86/6-31G (d,p) level of theory. To evaluate the PCrV-basis systems properties, the structural optimization without geometrical restrictions was performed on the total potential energy surface (TPES). In order to ensure good absorption of radiation, the interest was in increasing the efficiency of the organic photovoltaic cell. For this effect, the (HOMO-LUMO) gap energy of such compounds was reduced in terms of geometric and electronic structure. The BP86 functional gives good results at the energy gap level, while other parameters using the B3LYP functional give the best results.

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Jabha, M., El Alaoui, A., Jarid, A., & Mabrouk, E. H. (2022). Theoretically studying the optoelectronic properties of oligomers based on 2.7-divinyl-cabazole. Eclética Química, 47(1), 40–54. https://doi.org/10.26850/1678-4618eqj.v47.1.2022.p40-54

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Vol. 47 No. 1 (2022): Eclética Química Journal

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Original articles

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