DESIGN AND SIMULATION OF SEMICONDUCTING POLYMERS FOR OPTOELECTRONIC APPLICATIONS BY USING QUANTUM MECHANICAL TOOLS

Semiconducting polymers with advanced optoelectronic properties are used in many fields such as renewable energy, astronomy, electrochromic devices, photodetectors, light emitting diodes, photovoltaics and solar cells. Therefore, scientific research and technological studies performed on conjugated polymers with semiconductor properties have gained serious momentum in the recent years. These materials have become attractive with their features, such as low production and processing costs, functionality, thin film flexibility, solubilities, ease of processing. Band gap values of conjugated polymers are directly related to their performance in applications, hence they constitute one of the topics studied intensively today. In order to have a better control over the band gap, hybrid conjugated monomers containing electron donor-acceptor-donor units used in the last generation conjugated polymers. In this study, polymers containing furan, thiophene and selenophene units as electron donating groups and benzooxadiazol, benzothiadiazole and benzoselenadiazole units as electron acceptor groups are designed and their electronic band gaps are calculated with the help of density functional theory. First, accuracy of the methodology is tested by comparing the band gaps with the ones previously studied in the literature, and then structural and electronic properties of the new semiconducting polymers are revealed.