Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

Abstract

DFT investigations on optoelectronic properties of new low gap compounds based on pyran as solar cells materials

Author(s): A. El Assyry 1 , A. Hallaoui 2 , A. Zarrouk 3 , M. El Hezzat 4 , M. Assouag 5 , S. Boukhris 6 and M. M. Ebn Touhami 7

Theoretical study by using DFT method on four compo unds based on Ethyl 2-methyl-3-carboxylate-4-phenyl -4H-5- cyano-6-amino-pyran is reported in this paper; one adding the Cl, CH 3 and NO 2 substituent for one of the most electronegative positions of the phenyl ring. The a im is to investigate their effects on the electroni c structure and the optoelectronics properties. The time-dependent DFT (TD-DFT/CAM-B3LYP /6-31G(d,p)) level has been used for predict the excitations properties. The theoretical knowledge of the HOMO and LUMO energy levels of th e components is cannot be ignored in investigating su itable materials for organic solar cells; so the HO MO, LUMO, the gap energy, the V oc (open circuit voltage) and λ max of absorption and other quantum parameters of the studied compound have been calculated and reported. These p roperties suggest these materials as good candidate s for organic solar cells.


PDF