Strain induced stabilization of stepped Si and Ge surfaces near (001)

We report on calculations of the formation energies of several [100] and [110] oriented step structures on biaxially stressed Si and Ge (001) surfaces. It is shown that a novel rebonded [100] oriented single-height step is strongly stabilized by compressive strain compared to most well-known step structures. We propose that the side walls of “hut”-shaped quantum dots observed in recent experiments on SiGe/Si films are made up of these steps. Our calculations provide an explanation for the nucleationless growth of shallow mounds, with steps along the [100] and [110] directions in low- and high-misfit films, respectively, and for the stability of the (105) facets under compressive strain.