Wetting Silicon Carbide with Nitrogen: A Theoretical Study

Journal Article · Wed Sep 01 04:00:00 EDT 1999 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.83.2006· OSTI ID:686470

Galli, G; Gygi, F ^[1]; Catellani, A ^[2]

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1. Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)
2. CNR-MASPEC, Via Chiavari 18/A, I-43100 Parma (Italy)

In order to model the early stages of nitride growth on cubic silicon carbide, we have studied the deposition of atomic nitrogen on the Si-terminated SiC(001) surface, using first-principles molecular dynamics. For many configurations with coverages less than 1/2 monolayer, N is preferably adsorbed at zinc blende sites and forms nitridized Si pairs. At one monolayer, N forms instead hydrazinelike N{sub 2}Si {sub 4} complexes, yielding a fully coated, inert substrate which inhibits growth. In this configuration, full nitridization of the surface is energetically favored. Interface mixing and formation of C-N bonds are observed when mimicking the deposition of positively charged nitrogen ions. {copyright} {ital 1999} {ital The American Physical Society}

• OSTI ID: 686470
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 10 Vol. 83; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
GROWTH
MOLECULAR DYNAMICS METHOD
NITROGEN
SILICON
SILICON CARBIDES
SIMULATION
SURFACE TREATMENTS
WETTABILITY