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

•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.