<br>通过半经验方法模拟具有尖晶石结构 AB2O4 的混合氧化物（A = Mg、Zn 和 B = Al、Ga）的光学带隙值,ACS Organic & Inorganic Au

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通过半经验方法模拟具有尖晶石结构 AB2O4 的混合氧化物（A = Mg、Zn 和 B = Al、Ga）的光学带隙值
ACS Organic & Inorganic Au ( IF 3.3 ) Pub Date : 2023-11-21 , DOI: 10.1021/acsorginorgau.3c00030
Francesco Di Quarto ₁ , Andrea Zaffora ₁ , Francesco Di Franco ₁ , Monica Santamaria ₁

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具有通式 AB ₂ O ₄的尖晶石氧化物包含一大类化合物，涵盖非常宽的带隙值范围 (1 eV < E _g < 8 eV)，作为金属阳离子 A 和 B 性质的函数。因此，从基本角度来看，这些材料的物理特性因其可变的电子特性以及它们在众多工程应用中的可能用途而得到了广泛的利用。在此，基于氧之间的电负性与平均电负性的差异，使用半经验方法对ZnAl ₂ O ₄ 、ZnGa ₂ O ₄ 、MgAl ₂ O ₄和MgGa ₂ O ₄立方尖晶石氧化物进行了建模。氧化物中存在的阳离子。我们对三元和四元氧化物的半经验方法最近的理论扩展结果已经针对金属离子以不同比例占据八面体和四面体配位位点的尖晶石氧化物进行了测试。对三元 ZnAl ₂ O ₄ 、ZnGa ₂ O ₄ 、MgAl ₂ O ₄ 、MgGa ₂ O ₄尖晶石以及双尖晶石的实验带隙值进行了详细分析，并与理论估计值进行了比较。 Mg(Al _{2 x} Ga _{2– x} )O ₄和 Zn(Al _{2 x} Ga _{2– x} )O ₄ ，以及四元混合氧化物 (Zn _x Mg _{(1– x )} )Al ₂ O ₄和 (Zn _x Mg _{( 1– x )} )Ga ₂ O ₄ 。文献中报道的单尖晶石或双尖晶石带隙值的宽范围与影响结晶尖晶石样品晶粒尺寸的不同制备方法以及尖晶石基体中晶体学缺陷和/或杂质的存在有关。实验带隙值与理论值之间的良好一致性有力地支持了我们的半经验方法在新材料带隙工程领域的使用。

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Modeling of Optical Band-Gap Values of Mixed Oxides Having Spinel Structure AB2O4 (A = Mg, Zn and B = Al, Ga) by a Semiempirical Approach

Spinel oxides with the general formula AB₂O₄ comprise a large family of compounds covering a very wide range of band-gap values (1 eV < E_g < 8 eV) as a function of the nature of the metallic cations A and B. Owing to this, the physical properties of these materials have been largely exploited both from a fundamental point of view, for their variable electronic properties, and for their possible use in numerous engineering applications. Herein, the modeling of ZnAl₂O₄, ZnGa₂O₄, MgAl₂O₄, and MgGa₂O₄ cubic spinel oxides has been carried out by using the semiempirical approach based on the difference of electronegativity between oxygen and the average electronegativity of cations present in the oxides. The results of recent theoretical extensions of our semiempirical approach to ternary and quaternary oxides have been tested for spinel oxides with metallic ions occupying both octahedrally and tetrahedrally coordinated sites in different ratios. A detailed analysis of the experimental band-gap values and comparison with the theoretically estimated values has been carried out for ternary ZnAl₂O₄, ZnGa₂O₄, MgAl₂O₄, and MgGa₂O₄ spinels as well as for double spinels Mg(Al_2xGa_2–x)O₄ and Zn(Al_2xGa_2–x)O₄, and quaternary mixed oxides (Zn_xMg_(1–x))Al₂O₄ and (Zn_xMg_(1–x))Ga₂O₄. The wide range of band-gap values reported in the literature for simple or double spinels has been related to the different preparation methods affecting the grain dimension of crystalline spinel samples as well as to the presence of crystallographic defects and/or impurities in the spinel matrix. The good agreement between experimental band-gap values and the theoretical ones strongly supports the use of our semiempirical approach in the area of band-gap engineering of new materials.

更新日期：2023-11-21

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