ABSTRACT In this study, the electronic and optical properties of wurtzite MgxZn1−xO structures for different Mg mole fractions (x) are studied using Density Functional Theory (DFT). In calculations, the generalised gradient approximation (GGA + U) formalism is used with the Hubbard parameters (U) are applied to Zn-3d and O-2p electrons of ZnO. The calculated electronic band structures show that the band gap energies of the investigated structures increase linearly with increasing Mg mole fraction from 0 to 31.25% which is also quantitatively consistent with the previous experimental results. In addition, the electron effective masses of investigated MgxZn1−xO structures are calculated. The electron effective masses of investigated structures show an increment linearly with increasing Mg mole fractions. The optical results show that the absorption edges of the structures move toward the higher energies region as the Mg mole fractions increase.

中文翻译：

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使用 GGA + U 形式研究纤锌矿 MgZnO 的电子和光学性质

摘要 在本研究中，使用密度泛函理论 (DFT) 研究了纤锌矿 MgxZn1-xO 结构对于不同 Mg 摩尔分数 (x) 的电子和光学性质。在计算中，使用广义梯度近似 (GGA + U) 形式，哈伯德参数 (U) 应用于 ZnO 的 Zn-3d 和 O-2p 电子。计算出的电子能带结构表明，随着 Mg 摩尔分数从 0 增加到 31.25%，所研究结构的带隙能量线性增加，这也与先前的实验结果在数量上一致。此外，计算了所研究的 MgxZn1-xO 结构的电子有效质量。研究结构的电子有效质量随着 Mg 摩尔分数的增加呈线性增加。