Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe₂

Highlights: • A simple but effective Morse potential is constructed to accurately describe the interatomic interactions of CuInTe₂. • The lattice thermal conductivity of CuInTe₂ predicted by MD agrees well with those measured experimentally, as well as those calculated from phonon BTE. • Introducing Cd impurity or Cu vacancy can effectively reduce the lattice thermal conductivity of CuInTe₂ and thus further enhance its thermoelectric performance. - 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 or Cu vacancy, the thermal conductivity of CuInTe₂ can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound.