A1 Refereed original research article in a scientific journal
Atomic-Level Insights Into the Initial Oxidative Crystallization of Si(100) to Periodic SiOx
Authors: Srivastava, Divya; Lahti, Antti; Kokko, Kalevi; Punkkinen, Marko; Laukkanen, Pekka
Publisher: Wiley-VCH
Publication year: 2026
Journal: Advanced theory and simulations
Article number: e01781
Volume: 9
Issue: 1
eISSN: 2513-0390
DOI: https://doi.org/10.1002/adts.202501781
Publication's open availability at the time of reporting: Open Access
Publication channel's open availability : Partially Open Access publication channel
Web address : https://doi.org/10.1002/adts.202501781
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/509031147
Self-archived copy's licence: CC BY NC ND
Self-archived copy's version: Publisher`s PDF
MD Simulations based on force fields and first-principles calculations based on density functional theory have been employed to investigate the initial stages of oxidation on silicon (100) surfaces exhibiting a p(2 × 2) reconstruction when exposed to atomic oxygen. Our results reveal that, when oxygen atoms are sequentially added to energetically preferred sites on the p(2 × 2) reconstructed Si(100) surface, the lattice maintains its crystallinity for up to three layers, in contrast to the typically observed disordered surface oxide. Detailed atomic and electronic structures of the crystalline SiOx/Si are presented, which provide a starting point model for the recent measurements of crystalline SiOx/Si formed under controlled oxidation conditions.
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Funding information in the publication:
D.S. acknowledged the Finnish IT Center for Science (CSC) for providing computational resources, as well as the Profi 7 SUSMAT TOT 2608116913 project. Open access publishing facilitated by Turun yliopisto, as part of the Wiley - FinELib agreement.
