Stability, interaction and influence of domain boundaries in Ge/Si(111)-5 × 5

We present a theoretical investigation of the influence of domain boundaries on the Ge/Si(111)-5  ×  5 phase using both large-scale DFT simulations and an analytical model. It is shown that different boundary types modify the atomic and electronic structure of the adjoining 5  ×  5 domains in very different ways. A simple theoretical model, that describes the energy interaction J between the boundaries and the 5  ×  5 phase, is presented and the interaction energy decay J ( x ) ≈  x − n for different domain boundaries is estimated. Additionally, the influence of the boundaries on the atomic and electronic structure of adatoms in the parental 5  ×  5 phase is analyzed and it is argued that the presence of domain boundaries may strongly affect not only the physical but also the chemical properties of the Ge/Si(111)-5  ×  5 phase.