Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon

Journal Article · Sat May 01 04:00:00 EDT 1999 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.59.12884· OSTI ID:341385

Tuttle, B ^[1]; Van de Walle, C G ^[2]

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1. Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States)
2. Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304 (United States)

We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using {ital 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 Si-SiO{sub 2} interface. {copyright} {ital 1999} {ital The American Physical Society}

• OSTI ID: 341385
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 20 Vol. 59; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHEMICAL BONDS
DISSOCIATION
ELECTRON DENSITY
HYDROGEN
PASSIVATION
SILICON
VIBRATIONAL STATES