Conventional and high power impulse magnetron sputtering deposition of tantalum nitride films: a molecular dynamics approach

For understanding and controlling film growth parameters of various sputtering deposition conditions, molecular dynamics simulations are carried out to describe Tantalum Nitride conventional Magnetron Sputtering and High Power Impulse Magnetron Sputtering (HiPIMS) film growth and structure. It includes full atomic and ion energy distribution for a realistic account of experimental conditions, notably for HiPIMS deposition technique. Results are well compared with available experimental results in the literature, demonstrating that the present method is well suited for a very broad set of experimental conditions. The effect of the sputtered ion to neutral ratio on the film crystallographic structure is addressed using simulated X-ray diffraction and polyhedral template matching methods. It is shown that hcp phase predominates at moderate ion flux, and always coexists with fcc phase. The present molecular dynamics simulations, are therefore a powerful tool for correlating the predicted thin film structure to experimental conditions.