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

Abstract

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.