MoS₂/WSe₂异双层中界面极化的全光调控

中文摘要 AI 辅助

利用相干辐射对范德华异质结构进行全光调控，为超快存储器和光电器件提供了极具前景的路径。基于实时时间依赖密度泛函理论的第一性原理框架，我们预测，在强超快脉冲的共振驱动下，MoS₂/WSe₂异双层中会诱导出持久且长寿命的面外极化。弱场会保持本征的II型能带排列，而中等强度的场会触发层间电荷转移提升四倍。通过分析高次谐波产生谱，我们确定了从微扰区到强场区的转变，该转变会诱导光致界面极性。我们还表明，异双层中普遍存在的晶格应变可作为额外的旋钮来调整共振条件，且不会损害永久偶极的诱导。我们的发现为飞秒尺度下低维异质结构中极性相的全光操控提供了理论蓝图。

英文摘要

All-optical tuning of van der Waals heterostructures with coherent radiation offers a promising path toward ultrafast memory and optoelectronic devices. In the first-principles framework of real-time time-dependent density functional theory, we predict the induction of a persistent, long-lived out-of-plane polarization in MoS$_2$/WSe$_2$ heterobilayers, resonantly driven by intense ultrafast pulses. While weak fields preserve the intrinsic type-II band alignment, intermediate intensities trigger a four-fold enhancement of interlayer charge transfer. By analyzing the high-harmonic generation spectrum, we identify a transition from the perturbative to the strong-field regime inducing photoinduced interfacial polarity. We additionally show that lattice strain, ubiquitously present in heterobilayers, can be used as additional knob to adjust the resonant condition without compromising the permanent dipole induction. Our findings provide a theoretical blueprint for the all-optical manipulation of polar phases in low-dimensional heterostructures at the femtosecond scale.

发表机构

• Friedrich-Schiller-Universität Jena（耶拿弗里德里希·席勒大学）

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