Ultralow lattice thermal conductivity at room temperature in 2D KCuSe from first-principles calculations

Ultralow lattice thermal conductivity is crucial for achieving a high thermoelectric figure of merit for thermoelectric applications. In this work, using first-principles calculations and the phonon Boltzmann transport theory, we investigate the phonon thermal transport properties of 2D KCuSe. Our calculations indicate that the strong acoustic-optical coupling, the low-lying acoustic phonon modes and the strong lattice anharmonic effect with a large Grüneisen parameter and phase space volume result in an ultralow lattice thermal conductivity of 0.021 W m