The lattice thermal conductivity of thermoelectric material CuInTe 2 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 CuInTe 2 can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound.Ternary I-III-VI chalcopyrite compounds (I=Cu, Ag, III= Al, Ga, In and VI=S, Se, Te) have been identified as good thermoelectric materials [1, 2, 3, 4] due to their lower thermal conductivity. Among them, the thermoelectric performance of CuInTe 2 compound [5, 6] has been widely reported. For the p-type CuInTe 2 , the efficiency of thermoelectric conversion, which is characterized by the so-called ZT, can reach 1.18 at 850 K [7]. The relatively larger ZT value of CuInTe 2 is due to the larger Seebeck coefficient ( S ) and moderate electrical conductivity (σ ). In order to further improve the thermoelectric performance of CuInTe 2 , many efforts have been devoted to optimize the power factor ( 2 S σ ). Alternatively, one can take some strategies to suppress the lattice thermal conductivity ( l κ ). It is worth noting that the thermal conductivity of CuInTe 2 at room temperature is relatively larger than those of