Electron and hole carriers are ubiquitous in semiconductors and play an important role in determining the electronic properties that are essential in biolabeling and electronic device applications. However, it remains unclear how these carriers affect the mechanical properties of semiconductors, although the photomechanical effect has attracted more attention recently. Here, we applied density functional theory (DFT) to examine how electron (or hole) carriers independently influence the generalized stacking faults (GSF) energy surface (γ-surface) and the deformation mechanism of II–VI ionic semiconductors ZnS, ZnTe, and CdTe. We found that for ZnS, the change in γ-surface leads to an increased tendency of twinning formation rather than deformation slip compared to the neutral state, whereas this γ-surface change in both ZnTe and CdTe leads to an increased tendency of deformation slip. Our results suggest that controlling carriers is an effective way to tune the mechanical properties of semiconductors in manufacturing and working conditions.

中文翻译：

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来自过量电子和空穴的II–VI离子晶体的修正广义堆叠故障能面

电子和空穴载流子在半导体中无处不在，并在确定生物标记和电子设备应用中必不可少的电子特性中起重要作用。然而，尽管光机械效应近来引起了人们的更多关注，但仍不清楚这些载流子如何影响半导体的机械性能。在这里，我们应用密度泛函理论（DFT）来研究电子（或空穴）载流子如何独立地影响广义堆垛层错（GSF）能表面（γ-表面）以及II–VI离子半导体ZnS，ZnTe和碲化镉 我们发现，对于ZnS，与中性状态相比，γ表面的变化导致孪晶形成的趋势增加而不是变形滑移，ZnTe和CdTe的这种γ表面变化导致变形滑移的趋势增加。我们的结果表明，控制载流子是在制造和工作条件下调整半导体机械性能的有效方法。