Physical Properties of Anthra [2,3-b;6,7-b`] Dithiophene Organic Material

Authors : Hazhar HAMAD

Pages : 37-39

View : 14 | Download : 13

Publication Date : 2019-07-19

Article Type : Other Papers

Abstract :Anthradithiophene insert ignore into journalissuearticles values(ADT); is a front-runner in the world of small molecule semiconductors for photo electronics and organic electronics insert ignore into journalissuearticles values(OE);, especially in OPV is abbreviated organic photovoltaics and OFET is abbreviated organic field effect transistors. In this study, ADT was optimized using the Hartree-Fock insert ignore into journalissuearticles values(HF); and the density functional theory insert ignore into journalissuearticles values(DFT);. The highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO);, “conduction band” and lowest occupied molecular orbital insert ignore into journalissuearticles values(LUMO);, “valance band” were computed and from here band gap energy was obtained. In addition, electrostatic potential map for the ADT molecular levels were indicated and explained in detail. Results of using two methods such as DFT and HF theory, confirmation of DFT is much better than the HF theory. 
Keywords : Band gap energy, Anthradithiophene, Electrostatic potential map, Density Functional Theory, Hartree Fock Theory