Lattice thermal conductivities of Sb₂Te₃ quintuple layers from molecular dynamics simulations

I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 83, 675-680 (2023).

DOI: 10.1007/s40042-023-00932-5

We investigate the lattice thermal conductivities of Sb(2)Te(3 )quintuple layers using molecular dynamics simulations employ-ing interatomic potentials. The in-plane lattice thermal conductivities of Sb(2)Te(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(2)Te(3 )quintuple layer, the lattice thermal conductivity decreases with temperature. Phonon densities of state and phonon dispersions of 1, 2, and 3 Sb(2)Te(3 )quintuple layers are calculated using interatomic potentials and from first principles, which are consistent with the calculated lattice thermal conductivities.

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