First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)

Abstract

The Ehrlich–Schwoebel (ES) barriers can significantly affect the growth mode of Ag films. In this paper, the effect of surfactant atoms on the ES potential barriers of Ag(111) is investigated by first-principles calculations. The results show Sc, Ti, Y, Zr, and La could sharply reduce the ES barriers. Furthermore, the energies of the doped systems all decrease during exchanging process except the systems doped by Sc, Ti, Y, and Zr. Therefore, La might be a better surfactant for Ag to reduce the ES barriers and promote the 2D growth.