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

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

ISSN: 0975-413X
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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.


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