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
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
