Origins of stress on elemental and chemisorbed semiconductor surfaces

First-principles calculations of stress and energy have been performed on 11 substitutional and 3 3 adatom-covered Si (111) and Ge (111) surfaces, using a variety of column-III, -IV, and -V adsorbates. Trends in surface stresses are understood in terms of three contributing factors: the relative atomic size of the adsorbate and substrate atoms, the chemical nature of the adsorbate species, and the bonding topology of the surface reconstruction.