The influence of lattice anharmonicity on the thermal transport properties of two-dimensional MgF₂

Abstract Graphene research has ignited interest in two-dimensional (2D) materials. In addition to their unique electronic, mechanical, and optical properties, 2D materials exhibit distinctive thermal transport characteristics. A profound understanding of the microscopic mechanisms underlying the thermal transport properties of 2D materials is crucial for applications in energy conversion and storage devices. However, current studies lack insights into the influence of higher-order lattice anharmonicity on the transport behavior of 2D materials. Thus, this paper focuses on the 2D 1T phase MgF 2 , analyzing its microscopic thermal transport properties through an anharmonic lattice dynamics approach. Our methodology comprehensively accounts for the effects of quartic anharmonicity and four-phonon scattering on the thermal transport properties of 2D materials.