Atomistic insights into resistance to oxidation of Si (111) grafted different organic chains

SD Yuan and H Zhang and SL Yuan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110336 (2021).

DOI: 10.1016/j.commatsci.2021.110336

Recent works have shown that self-assembled monolayers (SAMs) on the H-terminated Si surface are applied to prevent the oxidation of H-terminated silicon. Here, based on ReaxFF molecular dynamics simulations, we investigate the resistance to oxidation of the different passivated Si (1 1 1) substrates. As a result, the Si surfaces were oxidized via the structures of peroxy-like (H2O2). The growth of different terminated Si substrates oxides can be vividly described as a sandwich-like Si/SiOx/SiOH structure. Besides, we found the oxidation resistance of different organic-terminated Si substrates in the following order: HOOC-terminated > CH3-terminated approximate to CH3O-terminated. On the one hand, the HOOC-terminated Si substrate formed Hbonds during the interaction, which makes the O-2 more difficult to pass through the tighter organic monolayers. On the other hand, Si atom RMSD in HOOC-terminated is lower than the CH3-terminated system, which prevents the transport of O atoms in Si substrate. Based on this research, the atomistic insights of the resistance to oxidation of various passivated Si substrates, which could be helpful in the manufacture of the metal-oxidesemiconductor (MOS) devices.

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