Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

Santoshrupa Dumpala, Scott R. Broderick, Umedjon Khalilov, Erik C. Neyts, Adri C.T. Van Duin, J. Provine, Roger T. Howe, Krishna Rajan

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Abstract

In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.

Original languageEnglish (US)
Article number011602
JournalApplied Physics Letters
Volume106
Issue number1
DOIs
StatePublished - Jan 5 2015

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Dumpala, S., Broderick, S. R., Khalilov, U., Neyts, E. C., Van Duin, A. C. T., Provine, J., Howe, R. T., & Rajan, K. (2015). Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation. Applied Physics Letters, 106(1), [011602]. https://doi.org/10.1063/1.4905442