Understanding the importance of four-phonon scattering in low-symmetry monolayer 1T′-ReS2 using machine learning potential

Abstract

The importance of higher-order anharmonic effects on thermal transport has recently been demonstrated in highly symmetrical 2D materials with large acoustic–phonon (A–O) gap. However, the phonon scattering and the thermal transport properties in low-symmetry structures remain ambiguous. In this work, we employed moment tensor potential and Boltzmann transport equation to investigate phonon thermal transport properties of 1T′-ReS2 and 2H-WS2. We show that the mechanism of four-phonon scattering in 1T′-ReS2 is quite different from that in 2H-WS2. In 1T′-ReS2, the four-phonon scattering can reduce the thermal conductivity by up to 40.29%, even in the absence of an acoustic-optical phonon bandgap. The strong four-phonon scattering in 1T′-ReS2 is attributed to A–O phonon scattering mediated by abundant flattening optical phonon modes. However, in 2H-WS2, the strong four-phonon scattering is attributed to the presence of a large A–O phonon bandgap. Our work suggests that considering the four-phonon scattering is essential for calculating the thermal conductivity of 2D materials, even in the absence of an A–O phonon gap.