  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.
