Journal of Physical Chemistry and Functional Materials

Yazarlar: Hazhar HAMAD

Konular:Fizik, Uygulamalı

Anahtar Kelimeler:Band gap energy,Anthradithiophene,Electrostatic potential map,Density Functional Theory,Hartree-Fock Theory

Özet: 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. 

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