Ge(5 × 5) as a wetting layer on Si(1 1 1)

Ab initio total energy methods are used to investigate the effects on a Ge(1 1 1)–5 × 5 surface of the lateral compressive stress that would be due to a Si substrate, and the effects of intermixing at the interface with the substrate. The effects of stress due to the lattice mismatch between Si and Ge are studied on a Ge slab by changing the lattice constant in the surface plane from that of experimental bulk diamond Ge to that of Si. When this is done the height difference of the Ge adatoms in the faulted half-cell from those in the unfaulted half is accentuated. Effects on the Ge surface due to the presence of the Si–Ge interface were studied using a thin Ge layer on a Si substrate. The presence of the substrate leads to corrugations with significant height differences appearing among the faulted adatoms. The energetics of intermixing were investigated for Si–Ge single atom interchanges. Additional corrugations resulted from the shortened bondlengths due to the Si impurity in the wetting layer.