Strain-assisted bandgap modulation in Zn based II-VI semiconductors
Strain-assisted bandgap modulation in Zn based II-VI semiconductors
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DOI：
10.1063/1.4729153
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发表时间：
2012-06
影响因子：
4
通讯作者：
S. Yadav;R. Ramprasad
中科院分区：
文献类型：
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作者：
S. Yadav;R. Ramprasad
使用混合密度泛函理论计算和多体微扰理论研究了块体 ZnX（X = O、S、Se 和 Te）在沿 [0001] 方向的单轴应变或沿（0001）平面的等双轴应变下的电子结构。结果表明，单轴压缩（或双轴拉伸）应变会导致所有 ZnX 系统中的结构相变。与此同时，ZnSe 和 ZnTe 的带隙在整个可见光谱范围内大幅减小。
The electronic structure of bulk ZnX (X = O, S, Se, and Te) under uniaxial strain along the [0001] direction or equibiaxial strain along the (0001) plane is investigated using hybrid density functional theory calculations and many-body perturbation theory. It is shown that compressive uniaxial (or tensile equibiaxial) strains lead to a structural phase transition in all the ZnX systems. This is accompanied by large reductions in the bandgap of ZnSe and ZnTe, spanning the entire visible spectrum.