Dielectric Genome of van der Waals Heterostructures

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• 作者：Kirsten Andersen ; Simone Latini ; Kristian S. Thygesen
• 刊名：Nano Letters
• 出版年：2015
• 出版时间：July 8, 2015
• 年：2015
• 卷：15
• 期：7
• 页码：4616-4621
• 全文大小：434K
• ISSN：1530-6992

文摘

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. Ab initio 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 efficiently calculated using a multiscale approach where the dielectric functions of the individual layers (the dielectric building blocks) are computed ab initio and coupled together via the long-range Coulomb interaction. We use the method to illustrate the 2D鈥?D transition of the dielectric function of multilayer MoS₂ crystals, the hybridization of quantum plasmons in thick graphene/hBN heterostructures, and to demonstrate the intricate effect of substrate screening on the non-Rydberg exciton series in supported WS₂. The dielectric building blocks for a variety of 2D crystals are available in an open database together with the software for solving the coupled electrodynamic equations.