Study of the electronic properties of pure nanostructured hexagonal Zinc Oxide by DFT method

Abstract

(ZnO) Zinc oxide is considered a semiconducting material from the family of transparent conductive oxide materials. Our study aims to study the electronic properties of pure Nano-sized hexagonal zinc oxide using the DFT method using the (GGA-PBE) approximation and the (HSE03) approximation, as we demonstrated through our study on the unit cell In the large cell (3×3×3) and the small cell (1×1×1), zinc oxide has a direct energy gap in the (GGA-PBE) approximation, and its value is (e V) 1.74) and in the (HSE03) approximation, the value of the energy gap is (e V2.79). The difference in the two approximations is very clear, and it is evidence that when using the (GGA-PBE) approximation for the DFT method, it reduces the value of the energy gap for zinc oxide, and when using the (HSE03) approximation, the energy gap increases because it is more mathematically accurate, even though it takes more time to calculate.