Distinct anharmonic characteristics of phonons driven lattice thermal conductivity and thermal expansion in bulk MoSe2 and WSe2

Mayanak K. Gupta,S. Kumar, R. Mittal,S. K. Mishra, S. Rols,Olivier Delaire, A. Thamizhavel,P. U. Sastry, S. L. Chaplot

Journal of materials chemistry. A, Materials for energy and sustainability（2023）

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摘要

Machine-learning molecular dynamics simulations pave the way to completely treat the anharmonicity of phonons. Low-energy anharmonic modes in transition-metal dichalcogenides drive the thermal and transport properties.

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关键词

bulk mose2,thermal conductivity,thermal expansion,phonons,distinct anharmonic characteristics

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