Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
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TMD:hBN 界面的介电屏蔽：单层到块体的转变、局部场效应和空间依赖性
DOI：
10.1103/physrevmaterials.7.054001
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发表时间：
2023
影响因子：
3.4
通讯作者：
Liu, Zhen-Fei
中科院分区：
文献类型：
--
作者：
Adeniran, Olugbenga;Liu, Zhen-Fei
基底的介电效应已被证明对于调节吸附物的电子性质非常重要，尤其是在货车德瓦尔斯异质结构中。在这里，使用多体微扰理论框架内的第一性原理介电嵌入方法，我们进行了六方氮化硼（hBN）对各种过渡金属二硫属化物（TMD）的介电屏蔽效应的案例研究。我们考虑了hBN吸附的单层、双层和混合双层三种体系，并从三个方面研究了基底介电屏蔽：（i）厚度依赖性和单层到体的转变，我们考虑了单层、双层、三层和四层hBN的影响;（ii）局域场效应，对于该效应，我们在数值上评估了忽略衬底极化率的面内局域场分量的常见近似;以及（iii）空间依赖性，我们考虑了hBN上吸附的混合双分子层，其任何一面都面向衬底。我们的研究结果提供了定量的洞察基板屏蔽效应可以利用能带结构工程。
The dielectric effects of a substrate have been shown to be important for modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, using the first-principles dielectric embeddingapproach 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, bilayer, and a mixedbilayer adsorbed on hBN, and examine three aspects of the substrate dielectric screening: (i) the thickness dependence and the monolayer-to-bulk transition, for which we consider the effects of one-, two-, three-, and four-layer hBN; (ii) the local-field effect, for which we numerically assess a common approximation of neglecting the in-plane local-field components of the substrate polarizability; and (iii) the spatial dependence, for which we consider the mixedbilayer 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.
影响因子：
9.7
作者：
Laturia, Akash;Van de Put, Maarten L.;Vandenberghe, William G.
通讯作者：
Vandenberghe, William G.
用于弱耦合分子-金属界面的介电嵌入GW。
DOI：
10.1063/1.5140972
发表时间：
2019
期刊：
The Journal of chemical physics
影响因子：
--
作者：
Zhen
通讯作者：
Zhen
影响因子：
3.1
作者：
Brülke C;Bauer O;Sokolowski MM
通讯作者：
Sokolowski MM