Molecular dynamics and density functional theory study on the potassium distribution and lattice thermal conductivity of KxRhO2

YS Yu and YJ Zhai and J Zhou, PHYSICS LETTERS A, 441, 128151 (2022).

DOI: 10.1016/j.physleta.2022.128151

We present a theoretical study on the K ions' diffusion and lattice thermal conductivities in the layered KxRhO2 by the empirical molecular dynamics simulations and first-principles calculations. The calculated lattice thermal conductivities of the non-stoichiometric KxRhO2 are much smaller than that of the stoichiometric one, which implies that the disordered distribution of K ions has significantly suppressed the thermal conductivity. This study could inspire more theoretical works about the concept of 'phonon liquid' in other similar thermoelectric materials. (C) 2022 Elsevier B.V. All rights reserved.

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