Abnormally low thermal conductivity of 2D selenene: An ab initio study

Abstract

The lattice thermal conductivity and thermal transport properties of 2D α-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m-1 K-1 at room temperature, even abnormally lower than α-tellurene that processes analogous configuration and lower Debye temperature. We find this abnormal phenomenon reasonably stems from the larger anharmonicity of the acoustic phonon branch. Moreover, the phonon spectra, elastic properties, and related thermal properties are also exhibited. Acoustic phonons contribute mainly to the total thermal conductivity. Furthermore, size effect, boundary effect, the total phase space for three-phonon processes, phonon group velocity, and relaxation time are further investigated, and the last one is unveiled to be the key ingredient of thermal transport in 2D selenene.