Namsani, Sadanandam and Auluck, Sushil and Singh, Jayant K. (2017) Thermal conductivity of thermoelectric material beta-Cu2Se: Implications on phonon thermal transport. Applied Physics Letters, 111 (16390). ISSN 0003-6951

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Thermal transport properties associated with the thermal structure evolution of beta-Cu2Se are studied using density functional theory (DFT) and molecular dynamics (MD) simulations. Thermal conductivity of beta-Cu2Se is calculated over a temperature range of 400-1000K using reverse non-equilibrium molecular dynamics simulations. The thermal conductivity found through MD simulations decreases monotonically with increasing temperature, which is in line with the reported experimental data and our calculated DFT data. The average phonon mean free path evaluated using the kinetic theory, found to be within the range of 1.0-1.5 angstrom, decreases with increasing temperature. Furthermore, we have investigated the temperature-dependent heat transport phenomena using phonon density of states, calculated using MD simulations. The phonon modes are found to shift towards the low frequency numbers with increasing temperature, indicating lower heat carrying capacity of the material and in agreement with the computed thermal conductivity. Published by AIP Publishing.

Item Type: Article
Additional Information: Copyright to this article belongs to M/S American Institute of Physics.
Subjects: Applied Physics/Condensed Matter
Depositing User: Users 27 not found.
Date Deposited: 30 May 2019 10:54
Last Modified: 30 May 2019 10:54

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