Exchange of deeply trapped and interstitial hydrogen in silicon

Journal Article · Mon Feb 01 00:00:00 EST 1999 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.59.5493· OSTI ID:321513

Tuttle, B ^[1]; Van de Walle, C G ^[2]; Adams, J B ^[3]

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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)
3. Department of Chemical, Bio and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006 (United States)

Using {ital ab initio} density-functional calculations, we examine possible exchange mechanisms between an interstitial hydrogen atom and a deeply bound H at a silicon-hydrogen bond. We determine a low-energy pathway for exchange, which involves an intermediate, metastable {equivalent_to}SiH{sub 2} complex with both hydrogen atoms strongly bound to the silicon atom. The energy barrier for the exchange process is E{sub ex}{lt}0.2 eV, consistent with observations of hydrogen-deuterium exchange in a-Si:H(D) films. {copyright} {ital 1999} {ital The American Physical Society}

• OSTI ID: 321513
• Journal Information: Physical Review, B: Condensed Matter, Vol. 59, Issue 8; Other Information: PBD: Feb 1999
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
HYDROGEN
SILICON
INTERSTITIALS
HYDROGEN ADDITIONS
PASSIVATION
TRAPPING
CHEMICAL BONDS
CRYSTAL DEFECTS
DIFFUSION
SELF-CONSISTENT FIELD