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

J Phys Condens Matter. 2012 Nov 7;24(44):445003. doi: 10.1088/0953-8984/24/44/445003. Epub 2012 Sep 19.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't