Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe 2 and WSe 2

Gupta, Mayanak K.; Kumar, Sajan; Mittal, Ranjan; Mishra, Sanjay K.; Rols, Stephane; Delaire, Olivier; Thamizhavel, Arumugum; Sastry, P. U.; Chaplot, Samrath L.

doi:10.1039/D3TA03830K

Title: Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe ₂ and WSe ₂

Journal Article · 16 October 2023 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/D3TA03830K · OSTI ID:2007546

^[1]; Kumar, Sajan ^[1];

^[1]; Mishra, Sanjay K. ^[1]; Rols, Stephane ^[2];

^[3]; Thamizhavel, Arumugum ^[4]; Sastry, P. U. ^[1];

^[1]

Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India, Homi Bhabha National Institute, Anushaktinagar, Mumbai 400094, India
Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9, France
Department of Mechanical Engineering and Materials Science, Duke University, NC 27708, USA
Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India

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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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0019978

OSTI ID:: 2007546

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 40 Vol. 11; ISSN JMCAET; ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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