Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Rachid KACİMİ; Tayeb ABRAM; Lahcen BEJJİT; Mohammed BOUACHRINE

doi:https://doi.org/10.18596/jotcsa.420458

Article Details

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Authors:

Rachid KACİMİ | Tayeb ABRAM | Lahcen BEJJİT | Mohammed BOUACHRINE

Publisher:

Turkish Chemical Society

Main Topics:

Chemical engineering

Journal:

Journal of the Turkish Chemical Society Section A: Chemistry 2018 Vol.5 Issue 3, pp.1009-1020

Document Type:

Article

Publication Date:

8/2018

Document Language:

English

Document ID (Org No.):

2000502937

Frequency:

Quarterly

eISSN:

2149-0120

DOI:

https://doi.org/10.18596/jotcsa.420458

Abstract:

 


In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science. The calculations are based on the functional density theory (DFT) level of the B3LYP with 6-31G (d, p). This method was used to calculate the energy of HOMO and LUMO level, the Egap (gap energy), the Voc open circuit voltage). The DFT (TD-B3LYP /6-31G (d, p)) was used to calculate (λmax maximum of absorption) as well as other quantum parameters. The study of organic solar cells cannot be effective unless accompanied by a thorough understanding electronic distribution on the HOMO and LUMO energy levels of the components, so the researchers calculated and discussed the HOMO, LUMO, energy gap, and Voc of the test compounds. The result shows that these studied molecules are good candidates for application in the fields of optoelectronic devices such as OLED, conducting devices and organic solar cells.

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Article Details

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Authors: Rachid KACİMİ | Tayeb ABRAM | Lahcen BEJJİT | Mohammed BOUACHRINE

Publisher: Turkish Chemical Society

Main Topics: Chemical engineering

Journal: Journal of the Turkish Chemical Society Section A: Chemistry 2018 Vol.5 Issue 3, pp.1009-1020

Document Type: Article

Publication Date: 8/2018

Document Language: English

Document ID (Org No.): 2000502937

Frequency: Quarterly

eISSN: 2149-0120

DOI: https://doi.org/10.18596/jotcsa.420458

Issues

Authors:

Rachid KACİMİ | Tayeb ABRAM | Lahcen BEJJİT | Mohammed BOUACHRINE

Publisher:

Turkish Chemical Society

Main Topics:

Chemical engineering

Journal:

Journal of the Turkish Chemical Society Section A: Chemistry 2018 Vol.5 Issue 3, pp.1009-1020

Document Type:

Article

Publication Date:

8/2018

Document Language:

English

Document ID (Org No.):

2000502937

Frequency:

Quarterly

eISSN:

2149-0120

DOI:

https://doi.org/10.18596/jotcsa.420458