Investigation of optical and electric properties of zinc oxide nanori̇bbons

The conductivity of hexagonal zinc oxide nanoribbons composed of single layers of unit cells of different sizes and their structures containing oxygen and zinc vacancies were calculated via densiy functional theory (DFT) and non equilibrium Green functions method; density of states (DOS), absorption coefficients and refractive indices were calculated using the DFT+1/2 and Kubo-Greenwood formulas. ZnO is a material having a wide and direct optical band gap. The 3d orbital of Zn atom caused the optical band gap is rather low than expected value in DFT calculations. DFT+1/2 is a successful method for more accurate calculation of ZnO optical band gap.