Trends in opto-electronic properties of MgxZn1-xSnN2 using first principles methods
Trends in opto-electronic properties of MgxZn1-xSnN2 using first principles methods
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DOI：
10.1016/j.matchemphys.2022.126995
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发表时间：
2022-11
影响因子：
4.6
通讯作者：
B. B. Dumre-B.;R. Nelson;R. Irving;R. Ellingson;S. Khare
中科院分区：
文献类型：
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作者：
B. B. Dumre-B.;R. Nelson;R. Irving;R. Ellingson;S. Khare
采用密度泛函理论对MgxZn 1-xSnN 2合金体系的纤锌矿结构进行了计算研究。选择随机极限的阳离子无序来模拟晶体结构。合金系统中小于1%的晶格失配有助于Mg和Zn的可熔性，从而使其在串联太阳能电池中广泛使用。电子带隙随着Mg浓度的增加而线性增加。这些材料的空穴有效质量显著低于电子有效质量。相当大的吸收与较低的反射率一起可以使这种合金成为有效的吸收体。所有合金都是机械稳定的，但（x= 0.25）和（x= 0.50）合金是动态不稳定的。这些合金还表现出大的硬度。
We have computationally studied Mg x Zn 1-x SnN 2 alloy system in wurtzite structure using density functional theory and beyond. Cationic disorder of the random limit is chosen for modeling the crystal structure. Lattice mismatch of less than 1% in the alloy system helps in the miscibility of Mg and Zn, thus making it widely useful in tandem solar cells. Electronic band gaps increase linearly with higher Mg concentration. These materials have hole effective masses significantly lower than electron effective masses. Considerable absorption together with a lower reflectivity can render this alloy an effective absorber. All the alloys are mechanically stable, but (x= 0.25) and (x= 0.50) are dynamically unstable. These alloys also exhibit large hardness.