New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Authors : Mohammed BOUACHRINE, Tayeb ABRAM, Rachid KACİMİ, Lahcen BEJJİT, Mohammed NASSİRİ BENNANİ

Pages : 36-48

Doi:10.33435/tcandtc.410314

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Publication Date : 2018-12-15

Article Type : Research Paper

Abstract :Theoretical study on the geometries, electronic properties and absorption spectra of these five conjugated compounds based on thiophene are studied by Density Functional Theory insert ignore into journalissuearticles values(DFT); method at B3LYP level with 6-31Ginsert ignore into journalissuearticles values(d,p); basis set.  The absorption properties were calculated starting at the optimized structures are calculated using TD-B3LYP/6-31Ginsert ignore into journalissuearticles values(d,p); method. The HOMO, LUMO, Gap energy, Voc , ionization potentials insert ignore into journalissuearticles values(IP);/electron affinities insert ignore into journalissuearticles values(EA); and λ max    of these compounds have been calculated and reported in this paper. The objective of this study; is to evidence the relationship between chemical structure of these organic materials and their properties optoelectronic and photovoltaic of ways has conceive thereafter the compounds with effective character for solar cells.    
Keywords : Electronic properties, thiophene, DFT, organic materials, solar cells