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ACS Appl Mater Interfaces. 2016 Mar 9;8(9):6286-92. doi: 10.1021/acsami.6b00285. Epub 2016 Feb 24.

Interlayer Interactions in van der Waals Heterostructures: Electron and Phonon Properties.

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Department of Physics, University of South Florida , Tampa, Florida 33620, United States.
Institute of Engineering Physics, Hanoi University of Science and Technology , 1 Dai Co Viet, Hanoi, Vietnam.
Department of Materials Science & Engineering and Institute of Materials Science, University of Connecticut , 97 North Eagleville Rd., Storrs, Connecticut 06269-3136, United States.


Artificial van der Waals heterostructures constitute an emerging field that promises to design systems with properties on demand. Stacking patterns and the utilization of different types of chemically inert layers can deliver novel materials and devices. Despite the relatively weak van der Waals interaction, which does not affect the electronic properties around the Fermi level, our first-principles calculations show significant changes in the higher conduction and deeper valence regions in the considered graphene/silicene, graphene/MoS2, and silicene/MoS2 systems. Such changes are linked to strong out-of-plane hybridization effects and van der Waals interactions. We also find that the interface coupling significantly affects the vibrational properties of the heterostructures when compared to the individual constituents. Specifically, the van der Waals coupling is found to be a major factor for the stability of the system. The emergence of shear and breathing modes, as well as the transformation of flexural modes, are also found.


band structure and unfolding; interface phonons; van der Waals interactions and heterostructures


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