Chemical Trends in Impurity Incorporation into Si(100)

Abstract

Theoretical investigations of the adsorption, incorporation, and segregation of a number of common impurities at the ( $2\ifmmode\times\else\texttimes\fi{}1$)-Si(100) surface reveal two qualitatively distinct classes of behavior. Some impurities prefer to adsorb in trenches between surface dimer rows. Their incorporation into the surface is highly unfavorable. Other impurities prefer to adsorb on top of surface dimer rows. Their incorporation into the surface is either energetically favorable or only marginally unfavorable. The results explain a number of experimental observations.