Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids
Journal article, 2015

Films of layered substances like WSe2 can exhibit a reduction in the out-of-plane thermal conductivity of more than 1 order of magnitude compared to that of the bulk, effectively beating the glass limit (Science 2007, 315, 351). Here, we investigate the microscopic contributions that govern this behavior within the framework of Boltzmann transport theory informed by first-principles calculations. To quantitatively reproduce both the magnitude and the temperature dependence of the experimental data, one must account for both phonon confinement effects (softening and localization) and interlayer scattering. Both stacking order and layer spacing are shown to have a pronounced effect on the thermal conductivity that could be exploited to tune the balance between electrical and thermal conductivity.

Author

Paul Erhart

Chalmers, Applied Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Daniel Lindroth

Chalmers, Applied Physics, Materials and Surface Theory

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 27 16 5511-5518

Driving Forces

Sustainable development

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Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Energy

Materials Science

Subject Categories

Physical Chemistry

Materials Chemistry

Condensed Matter Physics

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/acs.chemmater.5b01509

More information

Created

10/7/2017