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First-principles analysis of hole-induced Si─H bond dissociation in silicon dioxide

Dominic Waldhoer1,2,*, Mark E. Turiansky2, Woncheol Lee2, Sokrates T. Pantelides3, Chris G. Van de Walle2, and Tibor Grasser1,†

  • *Contact author: waldhoer@iue.tuwien.ac.at
  • †Contact author: grasser@iue.tuwien.ac.at
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Phys. Rev. Applied 26, 024081 – Published 27 August, 2026

DOI: https://doi.org/10.1103/fxsw-wyqq

Abstract

Silicon dioxide (SiO2) is arguably one of the most technologically relevant materials due to its use as a native gate dielectric in silicon-based metal-oxide-semiconductor transistors. In such devices, hydrogen is intentionally introduced during a forming gas anneal to passivate electrically active defects, which would otherwise degrade device performance. While the Si─H bonds resulting from this passivation process are highly stable and mostly chemically inert, it has been deduced from experiments and first-principles calculations that radiation-induced holes in the SiO2 valence band mediate the release of H+ from such bonds in the oxide. Here, we show through first-principles calculations combined with the theory of multiphonon emission that isolated Si─H bonds in SiO2 can be easily broken upon capturing a hole. Our calculations show that capturing holes from the SiO2 valence band leads to an efficient Si─H bond dissociation mechanism, with a large effective capture cross section of σ=6×10−15 cm2. The resulting H+ can easily diffuse away, leaving behind a neutral paramagnetic E′ center, i.e., an O3=Si· dangling bond, confirming earlier results reporting H+ release and E′ center creation upon hole injection into the SiO2 valence band.

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Phys. Rev. Applied 26, 024081– Published 27 August, 2026
  • Received 8 March 2026
  • Accepted 10 August 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

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