Structural and electronic properties of the silver-silicon interfaces: A density functional theory study

Silver (Ag) deposit on high index silicon (Si) surfaces is investigated using first principles total energy calculations within the periodic density functional theory (DFT). Two surfaces are explored, namely; Si(114) and Si(225), and several Ag concentrations are considered, starting with one atom up to 3-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 is calculated, then the electronic properties are explored. We have also performed ab-initio molecular dynamics (AIMD) calculations. The surface formation energy results show that the Ag deposit on the Si surfaces may produce stable atomic structures. Moreover, the AIMD results support the SFE findings. Concerning the electronic properties, the total density of states (DOS) and the projected density of states (pDOS) are calculated. The total density of states and projected density of states show that in spite of the presence of Si dangling bonds, no magnetism is induced, as spin polarized calculations show.