DFT Study of Donor-Acceptor-Donor [1,2,5]Thiadiazolo[3,4-c]pyridine Conjugated Polymer for Solar Cell Application

Abstract

Using the density functional theory (DFT) method, the electronic and optical properties of the most stable conformers of the di(selenophen-2-yl) thieno[3,4-c]pyridine (Se-PT-Se) monomer and its oligomers were studied. Optical properties in the ultraviolet and visible regions are determined using the non-stationary theory of the density functional (TD-DFT). By extrapolating the results of DFT obtained for oligomers, it was shown that the band gap for the donor-acceptor-donor conjugated polymer based on [1,2,5]thiadiazole[3,4-c]pyridine is in the range 1.1-1.2 eV, which is consistent with experimental data. The study allowed us to propose a new donor-acceptor-donor conjugated polymer for organic solar cells.