Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations

I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 73, 1541-1545 (2018).

DOI: 10.3938/jkps.73.1541

We study lattice thermal conductivity of Sb2Te3 using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of Sb2Te3 decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of Sb2Te3 is higher than cross-plane lattice thermal conductivity of Sb2Te3, as in the case of Bi2Te3, which is consistent with the anisotropy of the elastic constants.

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