FIRST-PRINCIPLES STUDY OF THE QUANTUM SIZE EFFECTS OF CoSi2 (110) FILMS

摘要

In this paper, we studied the geography and electronic structure of CoSi2 and the stability of CoSi2 (110)films with thickness from 1 to 25 monolayers by first-principles calculation under the frame of the density functional theory (DFT). The results represent that the stability of the films oscillate with the thickness with a period of 4 monolayers (MLs), and the amplify decay with the thickness, which present the modulation of quantum size effects (QSEs) on the growth of transition metal silicides (TMSs) films and can be explained well by the consequent electronic structure. This work represents the thickness dependence for the early stage growth of TMSs films; uncover the underlying mechanism of the QSEs, which is meaningful for the growth of stable and union TMSs films to increase the properties of electronic devices.