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Temperature-dependent layer breathing modes in two-dimensional materials

Maity, Indrajit and Maiti, Prabal K and Jain, Manish (2018) Temperature-dependent layer breathing modes in two-dimensional materials. In: PHYSICAL REVIEW B, 97 (16).

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Official URL: http://dx.doi.org/ 10.1103/PhysRevB.97.161406

Abstract

Relative out-of-plane displacements of the constituent layers of two-dimensional materials give rise to unique low-frequency breathing modes. By computing the height-height correlation functions from molecular dynamics simulations, 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 disulfide (MoS2) are in excellent agreement with available experiments. Our results show a redshift of LBM frequency with an 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. Our Rapid Communication provides a simple and efficient way to probe the interlayer interaction for layered materials and their heterostructures with the inclusion of anharmonic effects.

Item Type: Journal Article
Additional Information: Copy right for this article belong to AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 16 May 2018 15:57
Last Modified: 16 May 2018 15:57
URI: http://eprints.iisc.ac.in/id/eprint/59869

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