Computer study of boron and phosphorus at the Si(100)-2x1 surface

The AM1 semiempirical numerical method combined with the geometry optimization procedure was used to study the energetics of active impurities (B, P) in substitutional positions at the Si(100)-2 x 1 surface. It has been found that phosphorus prefers to be in the first layer (in dimers). Boron has the lowest energy in the second layer. Energy profits, counting from the fourth bulk-like layer, for B and P are 1.33 eV and 0.56 eV, respectively. Comparing of the P-Si and P-P dimers energetics has shown that P-Si dimers are more preferable energetically.