Interpretation of TOF-SIMS depth profiles from ultrashallow high-K dielectric stacks assisted by hybrid collisional computer simulation

The TRIDYN collisional computer simulation has been modified to account for emission of ionic species and molecules during sputter depth profiling, by introducing a power law dependence of the ion yield as a function of the oxygen surface concentration, and by modelling the sputtering of monoxide molecules. The results are compared to experimental data obtained with dual beam TOF-SIMS depth profiling of ZrO2/SiO2/Si high-k dielectric stacks with thicknesses of the SiO2 interlayer of 0.5, 1, and 1.5 nm. Reasonable agreement between experiment and computer simulation is obtained for most of the experimental features, demonstrating the effects of ion-induced atomic relocation, i.e. atomic mixing and recoil implantation, and preferential sputtering. The depth scale of the obtained profiles is significantly distorted by recoil implantation and the depth-dependent ionization factor. A pronounced double peak structure in the experimental profiles related to Zr is not explained by the computer simulation, and is attributed to ion-induced bond breaking and diffusion, followed by a decoration of the interfaces by either mobile Zr or O.