Customizing the photogenerated carrier dynamics would make the two-dimensional (2D) materials highly adaptable to various application scenarios. On the basis of time-domain ab initio nonadiabatic molecular dynamics simulation, we find that 4% tensile strain can suppress the electron transfer at the van der Waals heterostructure MoS2/WS2 interface. Our analysis shows that after the electron-hole pair is excited in the K valley in WS2 direct electron transfer from WS2@K to MoS2@K is very difficult because of the weak interlayer coupling in the K valley, and thus, it happens through the T valley as WS2@K-MoS2@T-MoS2@K. When the tensile strain is applied, the energy of WS2@K is decreased, resulting in the suppression of electron transfer. Our study suggests that tuning of the interlayer charge-transfer dynamics by external strain is possible, which provides valuable insights into the functional design of photonic devices based on 2D materials.

中文翻译：

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范德华异质结构界面处的拉伸应变控制光生载流子动力学。

定制光生载流子动力学将使二维（2D）材料高度适应各种应用场景。在时域从头算起非绝热分子动力学模拟的基础上，我们发现4％的拉伸应变可以抑制范德华兹异质结构MoS2 / WS2界面上的电子转移。我们的分析表明，在WS2的K谷中激发电子-空穴对之后，由于K谷中的层间耦合较弱，因此直接电子从WS2 @ K到MoS2 @ K的转移非常困难，因此，通过T谷为WS2 @ K-MoS2 @ T-MoS2 @ K。当施加拉伸应变时，WS2 @ K的能量降低，从而抑制了电子转移。我们的研究表明，可以通过外部应变来调节层间电荷转移动力学，