Theoretical Investigation of Zinc Oxide Impurities Effect on The Electronic Properties of Circumcoronene

Abstract

In this work, density functional theory (DFT) has been used to calculate the electronic properties of Circumcoronene (CC) and CC-doped by zinc oxide (ZnO). The doping produced five new structures regarding to ZnO position and number in CC structure. Result shows the electronic properties such as density of state (DOS), total energy , Fermi level energy ,  , ,  and energy gap . The interesting result in this study was the  affected by the ZnO position in the CC structures, in another word it can controlled by the position and number of doping atom (ZnO). It's equal to 3.091 eV for pure CC structure and equal to 1.791 eV for one CC-ZnO, while its equal to 2.642 eV for CC-ZnO in another position, this difference gradient in  values represent an interesting result in addition to Circumcoronene properties which made it a promising material for many electronic applications such as nanoelectronics device, biosensors, and nanomedicine.