Abstract
Layered materials have huge potential in various applications due to their extraordinary properties. To determine the interlayer interaction (or equivalently the layer spacing under different perturbations) is of critical importance. In this paper, we focus on one of the most prominent layered materials, graphite, and theoretically quantify the relationship between its interlayer spacing and the vibrational frequencies of its layer breathing and shear modes, which are measures of the interlayer interaction. The method used here to determine the interlayer interaction can be further applied to other layered materials.
Highlights
Layered materials have unique electronic and excellent mechanical properties[1]
To minimize the effect of the inaccuracy of the van der Waals (vdW), we focused on graphite under compressive strain, where the repulsion dominates over the vdW attraction
We modeled graphite under hydrostatic pressure and uniaxial compression along c-axis. we calculated the phonon frequencies of the CM and layer breathing modes (LBMs) at various interlayer distance
Summary
Layered materials have unique electronic and excellent mechanical properties[1]. Many of the properties are closely related to the weak interlayer van der Waals (vdW) interaction between the 2-D molecular monolayers[1]. Vibrational modes include shear modes (CMs) and layer breathing modes (LBMs), due to relative motions of the planes. The CMs (vibrations parallel to the planes) have been experimently identified in many bulk layered materials, such as h-BN2, MoS23 and WSe24. The LBMs (vibrations perpendicular to the planes) are less studied, because they are optically inactive. Both modes are of significant importance to the understanding of various layered materials (and the full exploitation of their application potential), as direct measures of the interlayer interactions
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