In this work, we investigated the deposition behavior of Mo/Si multilayer thin film structures simulated by a PVD process simulator based on Monte Carlo method to assist the optimized fabrication of the high quality mask in EUVL(Extreme Ultra-Violet Lithography) process. The shape of simulated thin film structures turned out to be largely dependent on the gas pressure(1∼30 mTorr), the target-substrate distance(1∼30 cm) and the diffusion length(1∼10 nm). From the simulation studies, it was predicted that relatively uniform thin film structures can be fabricated by decreasing gas pressure and increasing the target-substrate distance.