Structure, energetics, and vibrational properties of si-h bond dissociation in silicon

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Abstract

We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using ab initio density-functional total-energy calculations. From the bonding site, we find that hydrogen needs to overcome a barrier of less than 2.0 eV in order to reach the next lowest local minimum in the energy surface. This minimum occurs at the antibonding site and is 1.2 eV higher in energy than the ground state. In addition, we consider the role of lattice relaxations and free carriers during the dissociation process. We discuss the relevance of our results for Si-H dissociation in several systems, including the (Formula presented) interface.

Original languageEnglish (US)
Pages (from-to)12884-12889
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number20
DOIs
StatePublished - Jan 1 1999

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Silicon
dissociation
Hydrogen
silicon
hydrogen
Interfacial energy
Ground state
surface energy
ground state
energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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AB - We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using ab initio density-functional total-energy calculations. From the bonding site, we find that hydrogen needs to overcome a barrier of less than 2.0 eV in order to reach the next lowest local minimum in the energy surface. This minimum occurs at the antibonding site and is 1.2 eV higher in energy than the ground state. In addition, we consider the role of lattice relaxations and free carriers during the dissociation process. We discuss the relevance of our results for Si-H dissociation in several systems, including the (Formula presented) interface.

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