Self-consistent phonon calculations and quartic anharmonic lattice thermal conductivity in 2D InS monolayer

Abstract

Low lattice thermal conductivity (κl) is a crucial factor for higher figure-of merit and hence the efficiency of thermoelectric generators. There are several reports on intrinsically low κl values in two-dimensional (2D) van der Waals materials using density functional theory and molecular dynamics simulations. In general, phonon dispersions are studied at absolute zero temperature using the finite-displacement approach within harmonic approximations. In addition, the κl is calculated using the third-order cubic interatomic force constants (IFCs) by solving the Boltzmann transport equation for phonons. In these calculations, we use quartic IFCs to solve self-consistent phonon equations to obtain dynamical dispersion relations at a finite temperature of 300 K using finite-temperature Green’s function for Bosonic systems in 2D indium sulfide (InS) monolayer. The cubic and quartic IFCs are calculated using machine learning algorithms, namely, the ordinary least square fitting and the least absolute shrinkage and selection operator. It was found that there is a lowering of the renormalized anharmonic phonon frequencies in the dispersion relations at 300 K upon the inclusion of quartic IFCs and anharmonic terms in the case of the InS monolayer. Thus, the κl value is reduced to 0.6 W/mK as compared to 0.9 W/mK obtained using cubic IFCs.