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Atomic-Level Insights Into the Initial Oxidative Crystallization of Si(100) to Periodic SiOx
Tekijät: Srivastava, Divya; Lahti, Antti; Kokko, Kalevi; Punkkinen, Marko; Laukkanen, Pekka
Julkaisuvuosi: 2026
Lehti: Advanced theory and simulations
Artikkelin numero: e01781
Vuosikerta: 9
Numero: 1
eISSN: 2513-0390
DOI: https://doi.org/10.1002/adts.202501781
Julkaisun avoimuus kirjaamishetkellä: Avoimesti saatavilla
Julkaisukanavan avoimuus : Osittain avoin julkaisukanava
Verkko-osoite: https://doi.org/10.1002/adts.202501781
Rinnakkaistallenteen osoite: https://research.utu.fi/converis/portal/detail/Publication/509031147
Rinnakkaistallenteen lisenssi: CC BY NC ND
Rinnakkaistallennetun julkaisun versio: Kustantajan versio
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.
Ladattava julkaisu This is an electronic reprint of the original article. |  |
Julkaisussa olevat rahoitustiedot:
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.
