Structural and Electronic Properties of the Silver-Silicon Interfaces: A Density Functional Theory Study

Abstract

Silver deposit on high index silicon surfaces is investigated using first principles total energy calculations within DFT. Two surfaces are explored, namely; Si(114) and Si(5 5 12), and several Ag concentrations are considered, starting with one atom up to three-Ag monolayers. Special attention is paid on the atomic wire formation. The first step is to determine the total energy of each case, afterwards, the surface formation energy (SFE) is calculated, then the electronic properties are explored. We have also performed ab-initio molecular dynamics (ABMD) calculations. The SFE results show that the Ag deposit on the Si surfaces may produce stable atomic structures. Moreover, the ABMD results support the SFE findings. Concerning the electronic properties, the total density of states (DOS) and the projected density of states (pDOS) are calculated, showing that in spite of the presence of Si dangling bonds, no magnetism is induced, as spin polarized calculations show.

Keywords: high index silicone, Si(114), Si(5512), Ag nanowires, DFT