发光学报, 2018, 39 (6): 795, 网络出版: 2018-08-26   

Zn1-xMgxO电子结构及光学性质的第一性原理GGA+U方法研究

First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn1-xMgxO
作者单位
1 四川大学 材料科学与工程学院, 四川 成都 610065
2 成都纺织高等专科学校, 四川 成都 611731
3 国家超级计算深圳中心, 广东 深圳 518055
摘要
Mg掺杂ZnO形成的固溶体Zn1-xMgxO(ZMO)(0≤x≤0.25)是一种带隙较宽、电子学性质可调控的半导体材料, 在薄膜太阳电池及光电设备的透明电极等方面具有重要的应用价值。基于密度泛函理论下的第一性原理超软赝势方法, 采用GGA+U计算了ZMO的电子结构和光学性质。计算结果表明, 随着x值的增加, ZMO的禁带宽度由x=0时的3.32 eV增加到x=0.25时的3.78 eV; 光吸收边及反射谱和能量损失谱均发生明显蓝移, 峰值存在于紫外光区。计算结果与实验结论相符合。
Abstract
HE Xu, WU Li-li, REN Sheng-qiang, ZHANG Jing-quan, DU Zheng
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何旭, 武莉莉, 任胜强, 张静全, 都政. Zn1-xMgxO电子结构及光学性质的第一性原理GGA+U方法研究[J]. 发光学报, 2018, 39(6): 795. HE Xu, WU Li-li, REN Sheng-qiang, ZHANG Jing-quan, DU Zheng. First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn1-xMgxO[J]. Chinese Journal of Luminescence, 2018, 39(6): 795.

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