Anharmonic effects on lattice dynamics and thermal transport of two-dimensional InTe Monolayer

TL;DR

This paper investigates how anharmonic effects influence the lattice thermal conductivity of the InTe monolayer, revealing that anharmonicity significantly increases thermal conductivity estimates, which impacts thermoelectric performance.

Contribution

It demonstrates the importance of including anharmonic effects via self-consistent phonon theory in accurately predicting thermal conductivity of 2D InTe monolayer.

Findings

Lattice thermal conductivity is 0.30 using standard BTE.

Lattice thermal conductivity is 3.58 using SCP + BTE.

Anharmonic effects increase thermal conductivity estimates by 91%.

Abstract

The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials for TE energy generation owing to their low that leads to high TE figure of merit values. In this work, we investigate the influence of the lattice anharmonicity on the lattice thermal conductivity of the InTe monolayer. The thermodynamic parameters are calculated by using the self-consistent phonon theory. The lattice thermal conductivity value of the InTe monolayer is obtained to be 0.30 by using the standard Boltzmann transport equation (BTE) approach, while it is 3.58 by using SCP + BTE approach. These results confirm the importance of the anharmonic effects on the lattice thermal conductivity value, where it was found to be significantly higher (91%) using the SCP + BTE approach than that obtained using the standard BTE approach.