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首页> 外文期刊>Physica status solidi, B. Basic research >FP-LAPW investigations of Zn1-xBexS, Zn1-xBexSe and Zn1-xBexTe ternary alloys
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FP-LAPW investigations of Zn1-xBexS, Zn1-xBexSe and Zn1-xBexTe ternary alloys

机译：Zn1-xBexS，Zn1-xBexSe和Zn1-xBexTe三元合金的FP-LAPW研究

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The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the effect of composition on the structural and electronic properties of Zn1-xBexS, Zn1-xBexSe and Zn1-xBexTe ternary alloys. The effect of composition on lattice parameter, bulk modulus, band gap and effective mass was investigated. Deviations of the lattice constant from Vegard's law and the bulk modulus from linear concentration dependence were observed for all three alloys. It was deduced that increasing the Be composition in the alloys increases the hardness of the materials. In addition, the calculated band structures showed that the band gap undergoes a direct-to-indirect transition at a given concentration. Using the approach of Zunger and co-workers, the microscopic origins of band gap bowing have been explained. The electron (hole) effective masses were also calculated. The band gap and effective mass were found to vary non-linearly with Be composition. (c) 2006 WILEY-VCH Verlag GmbH & Co. KG&A, Weinheim.
机译：应用密度泛函理论中的从头算起的全势线性化增强平面波（FP-LAPW）方法研究了组成对Zn1-xBexS，Zn1-xBexSe和Zn1-xBexTe三元合金的结构和电子性能的影响。研究了组成对晶格参数，体积模量，带隙和有效质量的影响。对于所有三种合金，均观察到晶格常数与Vegard定律的偏离以及体积模量与线性浓度依赖性的偏离。可以推断，增加合金中的Be组成会增加材料的硬度。另外，计算的能带结构表明，带隙在给定浓度下经历了直接到间接的跃迁。使用Zunger及其同事的方法，已经解释了带隙弯曲的微观起源。还计算了电子（空穴）有效质量。发现带隙和有效质量随Be组成非线性变化。 （c）2006威因海姆的WILEY-VCH Verlag GmbH＆Co.KG＆A。

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