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Interplay of Structural and Bonding Characters in Thermal Conductivity and Born-Effective Charge of Transition Metal Dichalcogenides

Yumnam, George and Pandey, Tribhuwan and Singh, Abhishek Kumar (2018) Interplay of Structural and Bonding Characters in Thermal Conductivity and Born-Effective Charge of Transition Metal Dichalcogenides. In: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (5). pp. 2521-2527.

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Official URL: http://dx.doi.org/10.1021/acs.jpcc.7b11160

Abstract

Thermal transport in a material is governed by anharmonicity of crystal potential, which depends on the type of interatomic interaction. Using first-principles calculations, we report that lattice thermal conductivity (kappa(latt)) and its anisotropy (kappa(x,y) - kappa(z)) of transition metal dichalcogenides (TMDs) increase by orders of magnitude with the change of constituent metal atom from Zr/Hf to Mo/W. This unprecedented difference in kappa(latt) is substantiated by lower phonon group velocity, and 4 times larger anharmonicity of Zr/Hf based TMDs compared to Mo/W based TMDs. The sign and the absolute value of the Born effective charges, which emerges from the ionicity of the bonds, are found to be different for these two classes of materials. This leads to a significant difference in their interlayer van der Waals (vdW) interaction strengths, which are shown to be inversely related to the anisotropy in kappa(latt).

Item Type: Journal Article
Additional Information: Copy right for the article belong to AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 08 Mar 2018 19:08
Last Modified: 08 Mar 2018 19:08
URI: http://eprints.iisc.ac.in/id/eprint/59122

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