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

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