Molecular dynamics simulations of the lattice thermal conductivity of CuInTe2

TL;DR

This study uses molecular dynamics simulations with a Morse-type potential to predict the lattice thermal conductivity of CuInTe2 across 300-900 K, aligning well with experimental data and exploring impurity effects to improve thermoelectric performance.

Contribution

It introduces a simple Morse-type interatomic potential fitted to first-principles data for accurate thermal conductivity predictions of CuInTe2.

Findings

Simulated thermal conductivity agrees with experimental data.

Impurities like Cd and Cu vacancies reduce thermal conductivity.

Enhanced thermoelectric performance potential through impurity engineering.

Abstract

The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total energy calculations. In a broad temperature range from 300 to 900 K, our simulated results agree well with those measured experimentally, as well as those obtained from phonon Boltzmann transport equation. By introducing the Cd impurity and Cu vacancy, the thermal conductivity of CuInTe2 can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound.