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Title: Wetting Silicon Carbide with Nitrogen: A Theoretical Study

Abstract

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}

Authors:
;  [1];  [2]
  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)
Publication Date:
OSTI Identifier:
686470
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 83; Journal Issue: 10; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON CARBIDES; WETTABILITY; NITROGEN; ADSORPTION; MOLECULAR DYNAMICS METHOD; SURFACE TREATMENTS; GROWTH; SILICON; SIMULATION

Citation Formats

Galli, G., Gygi, F., and Catellani, A. Wetting Silicon Carbide with Nitrogen: A Theoretical Study. United States: N. p., 1999. Web. doi:10.1103/PhysRevLett.83.2006.
Galli, G., Gygi, F., & Catellani, A. Wetting Silicon Carbide with Nitrogen: A Theoretical Study. United States. doi:10.1103/PhysRevLett.83.2006.
Galli, G., Gygi, F., and Catellani, A. Wed . "Wetting Silicon Carbide with Nitrogen: A Theoretical Study". United States. doi:10.1103/PhysRevLett.83.2006.
@article{osti_686470,
title = {Wetting Silicon Carbide with Nitrogen: A Theoretical Study},
author = {Galli, G. and Gygi, F. and Catellani, A.},
abstractNote = {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}},
doi = {10.1103/PhysRevLett.83.2006},
journal = {Physical Review Letters},
number = 10,
volume = 83,
place = {United States},
year = {1999},
month = {9}
}