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arXiv 1506.02463cond-mat.mes-hall

范德瓦尔斯异质结构的介电基因组

The dielectric genome of van der Waals heterostructures

Kirsten Andersen, Simone Latini, Kristian S. Thygesen

AI总结:

本文提出一种多尺度方法,通过耦合各层介电函数的长程库仑相互作用,以从头计算精度计算数百层不可公度范德瓦尔斯异质结构的介电性质,并展示了其在MoS2、石墨烯/hBN和WS2体系中的应用。

摘要:

二维晶体的垂直堆叠,例如石墨烯和六方氮化硼,最近催生了一类被称为范德瓦尔斯异质结构(vdWHs)的新材料,它们具有独特且高度可调的电子性质。原则上,从头计算应为vdWHs的建模和设计提供强大工具,但在其传统形式下,此类计算仅对层数较少且可公度的结构可行。在此我们展示,利用一种多尺度方法,可以以从头计算的精度计算包含数百层的真实、不可公度vdWHs的介电性质,该方法中各个层的介电函数(介电构建块)仅通过其长程库仑相互作用进行耦合。我们使用该方法阐明了多层MoS2晶体中的二维-三维介电转变,大型石墨烯/hBN异质结构中量子等离激元的杂化,并展示了衬底屏蔽对支撑WS2中非里德伯激子系列的复杂影响。

英文摘要:

Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic properties. Abinitio calculations should in principle provide a powerful tool for modeling and guiding the design of vdWHs, but in their traditional, form such calculations are only feasible for commensurable structures with a few layers. Here we show that the dielectric properties of realistic, incommensurable vdWHs comprising hundreds of layers can be calculated with ab-initio accuracy using a multi-scale approach where the dielectric functions of the individual layers (the dielectric building blocks) are coupled simply via their long-range Coulomb interaction. We use the method to illustrate the 2D- 3D dielectric transition in multi-layer MoS2 crystals, the hybridization of quantum plasmons in large graphene/hBN heterostructures, and to demonstrate the intricate effect of substrate screening on the non-Rydberg exciton series in supported WS2.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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