The Effect of Substitution and Polymerization of 2,7-Divinylcarbazole-benzo-bis-thiadiazole on Optoelectronic Properties: A DFT Study

Abstract

In this work, we present the study of the conjugated copolymers 2,7-divinylcabazole and benzo-bis-thiadiazole, by the DFT method using the base B3LYP/6-31G (d, p). To evaluate the properties of these systems, we performed structural optimization without geometric restriction. The NBO analysis was obtained by an energy calculation of the DFT-B3LYP method under the atomic base 6-31G (d, p) from the optimized geometries. Calculations of vibratory frequencies of all the structures studied show that they have minima (all frequencies are positive) on the TPES. In order to study the electronic and optical properties, we calculated the HOMO and LUMO energy levels as well as the band gap (Gap energy). The absorption wavelengths of each system were calculated by the TD-DFT method at the functional level WB97XD under the atomic base 6-31G (d, p).

DOI: http://dx.doi.org/10.17807/orbital.V13I4.1580