First-Principles Study of Electronic and Optical Properties in Wurtzite ZnCoO Alloys

Ming Zhu Li; Li Mei Song; Shan Wang

doi:10.4028/www.scientific.net/AMM.333-335.1847

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 333-335First-Principles Study of Electronic and Optical...

First-Principles Study of Electronic and Optical Properties in Wurtzite ZnCoO Alloys

Abstract:

We perform a first-principles simulation to research the electronic and optical properties of wurtzite Zn_1-xCo_xO. The simulations are based on the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. Calculations are carried out in different concentrations. With increasing Co concentration, the band gap of Zn_1-xCo_xO decreases due to the shift of valence band. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Meanwhile, the optical constants of pure ZnO and ZnCoO alloys such as loss function, refractive index and reflectivity, are discussed.