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首页> 美国卫生研究院文献>Materials >Effects of Al-Impurity Type on Formation Energy Crystal Structure Electronic Structure and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method
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Effects of Al-Impurity Type on Formation Energy Crystal Structure Electronic Structure and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method

机译：密度泛函理论和Hubbard-U法研究铝杂质类型对ZnO的形成能晶体结构电子结构和光学性质的影响

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摘要

We systematically investigated the effects of Al-impurity type on the formation energy, crystal structure, charge density, electronic structure, and optical properties of ZnO by using density functional theory and the Hubbard-U method. Al-related defects, such as those caused by the substitution of Zn and O atoms by Al atoms (Als(Zn) and Als(O), respectively) and the presence of an interstitial Al atom at the center of a tetrahedron (Ali(tet)) or an octahedron (Ali(oct)), and various Al concentrations were evaluated. The calculated formation energy follows the order Ef(Als(Zn)) < Ef(Ali(tet)) < Ef(Ali(oct)) < Ef(Als(O)). Electronic structure analysis showed that the Als(Zn), Als(O), Ali(tet), and Ali(oct) models follow n-type conduction, and the optical band gaps are higher than that of pure ZnO. The calculated carrier concentrations of the Als(O) and Ali(tet)/Ali(oct) models are higher than that of the Als(Zn) model. However, according to the curvature of the band structure, the occurrence of interstitial Al atoms or the substitution of O atoms by Al atoms results in a high effective mass, possibly reducing the carrier mobility. The average transmittance levels in the visible light and ultraviolet (UV) regions of the Als(Zn) model are higher than those of pure ZnO. However, the presence of an interstitial Al atom within the ZnO crystal reduces transmittance in the visible light region; Als(O) substantially reduces the transmittance in the visible light and UV regions. In addition, the properties of ZnO doped with various Als(Zn) concentrations were analyzed.
机译：我们使用密度泛函理论和Hubbard-U方法系统研究了铝杂质类型对ZnO的形成能，晶体结构，电荷密度，电子结构和光学性质的影响。与铝有关的缺陷，例如由Zn原子和O原子被Al原子（分别为Als（Zn）和Als（O））取代以及在四面体中心存在间隙Al原子引起的缺陷（Ali（ tet））或八面体（Ali（oct）），并评估了各种Al浓度。计算出的形成能遵循以下顺序：Ef（Als（Zn）） s（O）和Al i（tet） / Al i（oct）模型的计算出的载流子浓度高于Al s（Zn）模型。然而，根据能带结构的曲率，间隙Al原子的出现或O原子被Al原子取代导致有效质量高，可能降低载流子迁移率。 Al s（Zn）模型在可见光和紫外（UV）区域的平均透射率水平高于纯ZnO。但是，在ZnO晶体中存在间隙Al原子会降低可见光区域的透射率。 Al s（O）大大降低了可见光和紫外线区域的透射率。此外，分析了不同浓度的Al s（Zn）掺杂的ZnO的性质。

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