Hydrogen and P{sub b} defects at the (111)Si-SiO{sub 2} interface: An {ital ab initio} cluster study

Journal Article · Thu Jul 01 04:00:00 EDT 1999 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.60.2631· OSTI ID:355450

Tuttle, B ^[1]

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1. Department of Physics and Beckman Institute, University of Illinois, Urbana, Illinois 61801 (United States)

Employing {ital ab initio} density functional methods and atomistic cluster models, we investigate the properties of P{sub b} defects and their interactions with hydrogen at the (111)Si-SiO{sub 2} interface. Our calculated hyperfine parameters agree quantitatively with experiments indicating that the P{sub b} defect is a silicon dangling bond at the silicon side of the interface. We calculate the local minimum energy structures for one and two hydrogen atoms interacting with the P{sub b} defect. From these calculations, we derive reaction energies for H{sub 2} adsorption and H desorption. Comparing our results to experimentally derived activation barriers, we suggest different atomistic mechanisms for the observed reactions. {copyright} {ital 1999} {ital The American Physical Society}

• OSTI ID: 355450
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 4 Vol. 60; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
ADSORPTION
CHEMICAL REACTIONS
CRYSTAL DEFECTS
HYDROGEN
INTERFACES
PASSIVATION
SILICA
SILICON
SILICON COMPOUNDS