Reactive Molecular Dynamics on the Oxidation of H-Si(100) Surface: Effect of Humidity and Temperature

SD Yuan and XY Wang and H Zhang and SL Yuan, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1932-1940 (2020).

DOI: 10.1021/acs.jpcc.9b08702

In this paper, the oxidation behavior of H-Si(100) surface under different humidities (i.e., water environment and air environment) and temperatures (such as 300 and 500 K) was studied by molecular dynamics simulation based on ReaxFF force field. The results showed that the oxidant species diffuses on Si substrate by peroxy-like structures during the oxidation process. This conclusion is consistent with the experimental observation. Moreover, compared to low temperature, high temperature causes more oxygen to react on the surface, and at the same time, more Si atoms are oxidized, and the oxidation rate also increases. When the water molecules are present on the suface, the number of substances with peroxide structure in the system will be increased and the oxidation process also is promoted. This work is helpful to comprehend the manufacture of semi-conductor devices like metal-oxide- semiconductor devices as well as in optimizing the self-assembly process of organic molecules on H-terminated Si surface at the molecular level.

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