Comparing the effects of uniaxial and biaxial strains on the structural stability and electronic structure in wurtzite ZnS
Comparing the effects of uniaxial and biaxial strains on the structural stability and electronic structure in wurtzite ZnS
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DOI：
10.1063/1.4813618
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发表时间：
2013-07
影响因子：
3.2
通讯作者：
Dong Lv;Y. Duan;Bo-Cun Zhao;L. Qin;Liwei Shi;G. Tang;Hongliang Shi
中科院分区：
文献类型：
--
作者：
Dong Lv;Y. Duan;Bo-Cun Zhao;L. Qin;Liwei Shi;G. Tang;Hongliang Shi
利用HSE杂化泛函系统研究了单轴和双轴应变下纤锌矿ZnS的结构稳定性和电子结构。两种类型的应变对结构和电子性能表现出明显不同的影响：（I）新预测的类石墨相是在大的单轴压缩应变下观察到的，而不是在大的双轴拉伸应变下观察到的，这是由于对单轴和双轴应变的不同弹性响应。 (II)纤锌矿ZnS在单轴和双轴应变下均能获得直接带隙结构，而间接带隙仅在大单轴应变下在类石墨ZnS中观察到。我们的结果与广泛接受的结论不同，但与现有的实验数据非常一致。
Structural stability and electronic structure of wurtzite ZnS under uniaxial and biaxial strains are systematically studied using the HSE hybrid functional. The two types of strain display the markedly different influences on the structural and electronic properties: (I) The newly predicted graphite-like phase is observed at large compressive uniaxial strains, not at large tensile biaxial strains, which is attributed to the different elastic responses to uniaxial and biaxial strains. (II) The direct band structures are obtained in wurtzite ZnS under uniaxial and biaxial strains, whereas the indirect band gaps are only observed in graphite-like ZnS under large uniaxial strain. Our results are different from the widely accepted conclusion but are in good agreement with the available experimental data.