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.
Band gap energy Anthradithiophene Electrostatic potential map Density Functional Theory Hartree-Fock Theory
Birincil Dil | İngilizce |
---|---|
Konular | Metroloji,Uygulamalı ve Endüstriyel Fizik |
Bölüm | Makaleler |
Yazarlar | |
Yayımlanma Tarihi | 19 Temmuz 2019 |
Gönderilme Tarihi | 10 Temmuz 2019 |
Kabul Tarihi | 16 Temmuz 2019 |
Yayımlandığı Sayı | Yıl 2019 Cilt: 2 Sayı: 1 |