Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Abstract

In this paper, we present a quantum chemical analysis of geometries and optoelectronicproperties of a series of flavonoids and derivatives with the aim to research new molecules for applicationsin the fields of chemical physics and materials science. The calculations are based on the functional densitytheory (DFT) level of the B3LYP with 6-31G (d, p). This method was used to calculate the energy of HOMOand 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 oforganic solar cells cannot be effective unless accompanied by a thorough understanding electronicdistribution on the HOMO and LUMO energy levels of the components, so the researchers calculated anddiscussed the HOMO, LUMO, energy gap, and Voc of the test compounds. The result shows that thesestudied molecules are good candidates for application in the fields of optoelectronic devices such as OLED,conducting devices and organic solar cells.