Electronic Properties of Doped Wurtzite ZnO: Density Functional Theory
Keywords:zinc oxide, Hubbard U method, nitrogen doping, electronic properties, density functional theory, charge density
We implemented the density functional theory to inspect the electronic properties of pristine and nitrogen-doped wurtzite ZnO. We use the Hubbard U (DFT + Ud + Up) method to correct any underestimation in the band gap. The obtained band gap is consistent with previous experimental results. Here, we consider four different configurations of nitrogen-doped ZnO. We have found that the band gap values for ZnO are sensitive to the nitrogen concentration.
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