Temperature Dependent Layer Breathing Modes in Two Dimensional Materials

Abstract

Relative out of plane displacements of the constituent layers of two dimensional materials gives rise to unique low frequency breathing modes. By computing the height-height correlation functions in momentum space, we show that, the layer breathing modes (LBMs) can be mapped consistently to vibrations of a simple linear chain model. Our calculated thickness dependence of LBM frequencies for few layer (FL) graphene and molybdenum disulphide (MoS${}_2$) are in excellent agreement with available experiments. Our results show a redshift of LBM frequency with increase in temperature, which is a direct consequence of anharmonicities present in the interlayer interaction. We also predict the thickness and temperature dependence of LBM frequencies for FL hexagonal boron nitride (hBN). Our study provides a simple and efficient way to probe the interlayer interaction for layered materials and their heterostructures, with the inclusion of anharmonic effects.

arXiv comment12 pages, 5 figures

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• Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers
• Ultrafast switching of topological invariants by light-driven strain
• Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moiré Superlattices