Development of the reactive force field and silicon dry/wet oxidation process modeling

J Noaki and S Numazawa and J Jeon and S Kochi, NPJ COMPUTATIONAL MATERIALS, 9, 161 (2023).

DOI: 10.1038/s41524-023-01112-6

We developed the Si/O/H reactive force field parameter set and applied to silicon dry/wet oxidation process to understand the underlying physics of the thermal oxidation of the Si(100) surface. Through a systematic development of the Si/O parameter using the experimental data of the volumes of the SiO2 crystal as a reference, we reproduced the same result over the temperature range of 300-1300 K. With strategic tunings of parameters related to Si/O/H system, we carried out the simulation comparing the wet-and dry processes. A significant acceleration of the oxide film growth seen in the 'in-situ-steam- generation (ISSG)' is successfully represented. These properties of our model imply its applicability in wider scope. We compare our results with those obtained by using parameter set recently developed by other authors. Investigating the configuration of atoms near the interface of the SiO2 film, our model is found to be able to study the role of hydrogen atoms for the ISSG acceleration.

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