An ab initio approach to anisotropic alloying into the Si(001) surface

Abstract

By employing density functional theory calculations, we explore the initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. In particular, we identify respective adsorption positions and activation barriers governing their diffusion on a dimer-reconstructed silicon surface. Furthermore, we develop a growth model that appropriately describes diffusion mechanisms and silicon morphology with the account of silicon dimerization and the presence of C-type defects. Based on the surface kinetic Monte Carlo simulations, we examine the dynamics of bimetallic adsorption and elaborate on the temperature effects on the submonolayer growth of an Ag–In alloy. A close inspection of adatom migration clearly indicates effective nucleation of Ag and In atoms, followed by the formation of orthogonal atomic chains. We show that the epitaxial bimetallic growth might potentially lead to exotic ordering of adatoms in the form of anisotropic two-dimensional lattices via orthogonally oriented single-metal rows. We argue that this scenario becomes favorable provided above room temperature, while our numerical results are shown to be in agreement with the experimental findings.