Simulation of Optical Properties of Ni-Doped ZnO Based on Density Functional Theory

Abstract:

The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60 meV).Based on first-principles spin-density functional calculations, the electronic structures and reflectivity of pure ZnO have been calculated. We find that theory calculated peaks basal consistent with the experiment results. The absorbing properties of Ni doped ZnO have also been calculated and the relationships between electronic structures and absorbing properties are investigated. The results show that the absorbing properties of Co doped ZnO improved significantly compared to pure ZnO system. Absorption frequency peak moves to low frequency and one absorption band appear at 1236.9nm.The theoretical results have offered a direction for the designing and application of ZnO which could lead to lasing action based on exciton recombination even above room temperature.

• Periodical: Advanced Materials Research (Volumes 846-847)
• Pages: 1931-1934
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.846-847.1931
• Online since: November 2013
• Authors: Teng Li*, Hong Liang Pan, Shi Liang Yang
• Keywords: Density Function Theory, Doping, First-Principle, Optical Property, ZNO

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