Lattice thermal conductivities of Sb 2Te 3 quintuple layers from molecular dynamics simulations

초록

We investigate the lattice thermal conductivities of Sb 2Te 3 quintuple layers using molecular dynamics simulations employing interatomic potentials. The in-plane lattice thermal conductivities of Sb 2Te 3 structures consisting of 1, 2, 3, 6, 9, and 12 quintuple layers are calculated in the range from 200 to 500 K. For each Sb 2Te 3 quintuple layer, the lattice thermal conductivity decreases with temperature. Phonon densities of state and phonon dispersions of 1, 2, and 3 Sb 2Te 3 quintuple layers are calculated using interatomic potentials and from first principles, which are consistent with the calculated lattice thermal conductivities. © 2023, The Korean Physical Society.

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