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Cu 3 SbSe 3  that exhibits distinct liquid-like sublattice due to the heterogeneous bonding environment has emerged as a promising low cost superionic semiconductor with intrinsic ultralow thermal conductivity. However, the relationship between atomic dynamics resulting in liquid-like diffusion and anomalous phonon transport properties remains poorly understood. Herein, combing ab initio molecular dynamics with temperature-dependent Raman measurements, we have performed a thorough investigation on the lattice dynamics of Cu 3 SbSe 3 . Superionic transition is unveiled for both structurally inequivalent Cu atoms at elevated temperatures, while the Se-formed tetrahedral framework can simultaneously maintain. An intermediate state of Cu 3 SbSe 3  through the mixture of quasi-1D/2D Cu nearest-neighbor vacancy hopping is discovered below the superionic transition temperature. Our results also manifest that phonons predominately involved with Cu contributions along diffusion channels have been strongly scattered during the superionic transition, whereas the liquid-like diffusion of Cu is too slow to completely breakdown the propagation of all transverse phonon modes. The insight provided by this work into the atomic dynamics and phonon scattering relationship may pave the way for further phonon engineering of Cu 3 SbSe 3  and related superionic materials.

Dynamic disorder phonon scattering mediated by Cu atomic hopping and diffusion in Cu3SbSe3