Theoretical Study of Si and N Adsorption on the Si-terminated SiC (001) Surface

Pizzagalli, L; Catellani, A; Galli, G; Gygi, F; Baratoff, A

doi:10.1142/S0218625X99001268

Theoretical Study of Si and N Adsorption on the Si-terminated SiC (001) Surface

Conference · Tue Oct 26 04:00:00 EDT 1999

DOI:https://doi.org/10.1142/S0218625X99001268· OSTI ID:793566

Pizzagalli, L ^[1]; Catellani, A; Galli, G; Gygi, F; Baratoff, A

LLNL

We report the results of first principles molecular dynamics simulations of the adsorption of Si and N atoms on a Si-terminated p(2 x 1) SiC(001) surface. In particular, we discuss different structural models for the Si-rich (3 x 2) surface, and the adsorption of 1/8, 1/2 and 1 monolayer nitrogen on the p(2 x 1) surface. Our simulations show that a SiC(001)-p(2 x 1) surface covered by a nitrogen monolayer is an inert substrate which inhibits growth.

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Research Organization:: Lawrence Livermore National Lab., CA (US)

Sponsoring Organization:: USDOE Office of Defense Programs (DP) (US)

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 793566

Report Number(s):: UCRL-JC-136232

Country of Publication:: United States

Language:: English

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