Atomistic structural description of the Si(001)/a-SiO2 interface: The influence of different Keating-like potential parameters

Sangheon Lee, Robert J. Bondi, Gyeong S. Hwang

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We investigate the influence of force field parameterization on the atomic-level description of the interface structure between Si(001) and its amorphous oxide [Si(001)/a-SiO2] with systematic application of continuous random network model-based Metropolis Monte Carlo (CRN-MMC) simulations. Particular emphasis is given to the nature of the potentials in both the crystalline Si and a-SiO2 phases, especially the quantifiable relative rigidity between phases. To assess their reliability, the energetics and mechanical properties of the interface models generated from the CRN-MMC approach with different Keating-like potential parameters were compared with those calculated using density functional theory. We statistically characterized the structural parameters and interface abruptness from various potential models of varying interface O coverage ratio in terms of bond angle, ring size, and suboxide distributions; lateral Si-O-Si bridge bond interface densities; and strain energy profiles along [001]. Comparison of our simulation results and existing experimental observations shows that a sufficiently hard character of the a-SiO2 phase parameterization is essential in generation of atomically accurate depictions of the Si(001)/a-SiO2 interface.

Original languageEnglish
Article number113519
JournalJournal of Applied Physics
Issue number11
StatePublished - 1 Jun 2011

Bibliographical note

Funding Information:
We acknowledge National Science Foundation (CBET-0933557) and Robert A. Welch Foundation (F-1535) for their financial support. S. Lee is grateful for the scholarship from the Donald D. Harrington Fellows Program. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.


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