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

Year 2019, Volume: 2 Issue: 1, 37 - 39, 19.07.2019

Hazhar Hamad

Abstract

Anthradithiophene (ADT) is a front-runner in the world of
small molecule semiconductors for photo electronics and organic electronics
(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 (HF) and the density functional theory (DFT). The
highest occupied molecular orbital (HOMO), “conduction band” and lowest
occupied molecular orbital (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

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