AA stacking, tribological and electronic properties of double-layer graphene with krypton spacer

Abstract

Structural, energetic and tribological characteristics of double-layer graphene with commensurate and incommensurate krypton spacers of nearly monolayer coverage are studied within the van der Waals-corrected density functional theory. It is shown that when the spacer is in the commensurate phase, the graphene layers have the AA stacking. For this phase, the barriers to relative in-plane translational and rotational motion and the shear mode frequency of the graphene layers are calculated. For the incommensurate phase, both of the barriers are found to be negligibly small. A considerable change of tunneling conductance between the graphene layers separated by the commensurate krypton spacer at their relative subangstrom displacement is revealed by the use of the Bardeen method. The possibility of nanoelectromechanical systems based on the studied tribological and electronic properties of the considered heterostructures is discussed.

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• Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study
• Disruption of the $s{p}^2$ bonding by the compression of the $\pi$-electronic orbitals of graphene at various stacking orders
• Interlayer interaction, shear vibrational mode, and tribological properties of two-dimensional bilayers with a commensurate moiré pattern
• Superconductivity and spin density wave in AA stacked bilayer graphene
• Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer