论文标题
MOTE $ _ {2} $中氢诱导的相变的厚度依赖性
Thickness-dependence of hydrogen-induced phase transition in MoTe$_{2}$
论文作者
论文摘要
二维过渡金属二分法（TMD）通常存在于具有不同物理特性的两个或多个结构相，并且可以通过不同的刺激在这些相之间反复切换，从而使它们对记忆设备有可能有用。对TMD和常规半导体之间的接口物理学的理解，或其他形成异质或同质组件的2D晶体，对于成功应用技术的技术至关重要。但是，迄今为止，大多数理论工作都探索了真空中孤立的TMD单层的相变特性。使用\ textIt {ab-initio}计算，我们通过研究Mote $ _ {2} $的单层和双层中的氢诱导的过渡，如何通过研究氢诱导的过渡来修饰相变的热力学和动力学。 MOTE $ _ {2} $的相变特性显示出很大的厚度依赖性，并且在氢化双层中过渡的时间尺度约为$ 10^7 $ - 时间比单层在室温下的时间尺寸。我们的研究强调了在预测2D晶体的性质时考虑到直接环境的重要性。
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially useful for memory devices. An understanding of the physics of interfaces between the TMDs and conventional semiconductors, or other 2D-crystals forming heterogenous or homogeneous assemblies is central to their successful application in technologies. However, to date, most theoretical works have explored phase-change properties of isolated TMD monolayers in vacuum. Using \textit{ab-initio} calculations, we show how interfacial effects modify the thermodynamics and kinetics of the phase transition by studying hydrogen-induced transitions in monolayers and bilayers of MoTe$_{2}$. The phase-change properties of MoTe$_{2}$ show substantial thickness-dependence, with the timescale for a transition in the hydrogenated bilayer being about $10^7$-times longer than that in a monolayer at room temperature. Our study highlights the importance of taking effects of immediate environment into account when predicting properties of 2D crystals.
