论文标题
TMD的介电筛选：HBN界面：单层到裂隙过渡，局部场效应和空间依赖性
Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
论文作者
论文摘要
底物的介电作用已被证明在调节吸附物的电子特性中很重要，尤其是在范德华的异质结构中。在这里，在多体扰动理论的框架内，使用第一原理介质嵌入$ GW $方法，我们对识别甲硼氢硼（HBN）对各种过渡 - 金属二甲虫（TMDS）的介质筛选效应（HBN）进行了案例研究。 We consider three systems: monolayer MoS$_2$, bilayer MoS$_2$, and mixed WS$_2$/MoS$_2$ bilayer adsorbed on hBN, and examine three aspects of the substrate dielectric screening: (i) thickness dependence and the monolayer-to-bulk transition, where we consider the effects of one-, two-, three-, and four-layer hBN; （ii）局部场效应，在数字上评估忽略底物极化的平面内局部场成分的共同近似值； （iii）空间依赖，其中我们考虑混合WS $ _2 $/MOS $ _2 $ BILAYER吸附在HBN上，任何一侧都面向底物。我们的结果提供了有关如何利用底物筛选效应用于频带结构工程的定量见解。
The dielectric effects of a substrate have been shown to be important in modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, using the first-principles dielectric embedding $GW$ approach within the framework of many-body perturbation theory, we perform a case study on the dielectric screening effects of hexagonal boron nitride (hBN) on various transition-metal dichalcogenides (TMDs). We consider three systems: monolayer MoS$_2$, bilayer MoS$_2$, and mixed WS$_2$/MoS$_2$ bilayer adsorbed on hBN, and examine three aspects of the substrate dielectric screening: (i) thickness dependence and the monolayer-to-bulk transition, where we consider the effects of one-, two-, three-, and four-layer hBN; (ii) local-field effect, where we numerically assess a common approximation of neglecting the in-plane local-field components of the substrate polarizability; and (iii) spatial dependence, where we consider mixed WS$_2$/MoS$_2$ bilayer adsorbed on hBN with either side facing the substrate. Our results provide quantitative insight into how the substrate screening effects can be leveraged for band structure engineering.
