Diffusion of Ge below the Si(100) surface:: Theory and experiment

We have studied diffusion of Ge into subsurface layers of Si(100). Auger electron diffraction measurements show Ge in the fourth layer after submonolayer growth at temperatures as low as 500 degrees C. Density functional theory predictions of equilibrium Ge subsurface distributions are consistent with the measurements. We identify a surprisingly low energy pathway resulting from low interstitial formation energy in the third and fourth layers. Doping significantly affects the formation energy suggesting that n-type doping may lead to sharper Si/Ge interfaces.