Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Year 2018, Volume: 5 Issue: 3, 1009 - 1020, 01.09.2018

Rachid Kacimi Tayeb Abram , Lahcen Bejjit Mohammed Bouachrıne

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

Cited By: 2

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.

Keywords

Flavonoids, DFT, gap energy, optoelectronic devices

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