3 years ago

First-Principles Study of Manipulating the Phonon Transport of Molybdenum Disulfide by Sodium Intercalating

First-Principles Study of Manipulating the Phonon
Transport of Molybdenum Disulfide by Sodium Intercalating
Bo Peng, Min Jin, Hezhu Shao, Hao Zhang, Xiaojian Tan, Haochuan Jiang, Jun Jiang, Guo-Qiang Liu
Structural modification is an important way to manipulate the phonon transport in materials. Here, we demonstrate that Na-intercalating leads to slightly structural modification, but remarkably reduction in the lattice thermal conductivity for MoS2. Such reduction is ascribed to the modification of phonon spectra. By Na-intercalating, the phonon dispersion of MoS2 has two remarkable changes. One is the reduction of phonon frequencies, the other is the increased several quasi-local modes of vibration in the range of moderate frequencies. The reduction of the phonon frequencies enhances largely the anharmonicity of low-frequency phonon–phonon interaction and reduces the phonon lifetime by 1–2 orders of magnitude. And Na-intercalating introduces several quasi-local modes of vibration, which increases the scattering channel of phonon–phonon interaction. We further derive a relation of integrated JDOS and the lattice thermal conductivity and give a predicable model for the manipulation of phonon transport of MoS2.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b12330

DOI: 10.1021/acs.jpcc.7b12330

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