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

Authors : Mohammed Bouachrine, Tayeb Abram, Rachid Kacimi, Lahcen Bejjit, Mohammed Nassiri Bennani

Pages : 36-48

Doi:10.33435/tcandtc.410314

View : 21 | Download : 15

Publication Date : 2018-12-15

Article Type : Research

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 (DFT) method at B3LYP level with 6-31G(d,p) basis set.  The absorption properties were calculated starting at the optimized structures are calculated using TD-B3LYP/6-31G(d,p) method. The HOMO, LUMO, Gap energy, Voc , ionization potentials (IP)/electron affinities (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