Theoretical investigation of new organic materials based on fluorene and thiophene for photovoltaic applications

Abstract

In this study, five compounds of novel acceptor-donor organic materials containing 9,9-d imethyl-9H-fluoren, (2,5) dimethyloxy-4-(thiophen-2yl) thiophene linked to cyanoacrylic acid via several dyes  based alternating donors are investigated. The geometries, electronic absorption and emission spectra of these six compounds are studied by Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations. The HOMO, LUMO, Gap energy, λ_max, V_oc 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 of ways has conceive thereafter the compounds with effective character for solar cells.