Intervalley scattering induced significant reduction in lattice thermal conductivities for phosphorene

Abstract

Thermal transport properties of buckled phosphorene (β-P) and antimonene (β-Sb) are investigated using first-principles methods. The large acoustic-optical phonon gap of 3.8 THz and 2.2 THz enable the four-phonon interaction...

Ultralow Lattice Thermal Transport and Considerable Wave-like Phonon Tunneling in Chalcogenide Perovskite BaZrS3

“…As opposed to the ideal cubic perovskite, BaZrS 3 is isostructural with GdFeO 3 and adopts the twisted perovskite structure with the orthorhombic phase . Studies have shown that the reduction of symmetry can significantly reduce the phonon degeneracy and enhance the avoid-crossing behavior of phonon branches, which result in an increase in the phonon–phonon scattering phase space to limit lattice thermal transport. − Using T = 0 K force constants, the lattice thermal conductivity of BaZrS 3 at 300 K is calculated to be as low as 1.16 W/mK on the basis of the iterative solution of the Boltzmann transport equation (BTE) . However, in this scheme, the temperature effect affects only the Bose–Einstein distribution of phonons, and its effects on phonon dispersion, phonon–phonon interaction, and electron–phonon interaction are completely ignored, which may lead to the misestimation of thermal conductivity .…”