Density Functional Theory Analysis on Behavior of Metal Impurities in Ge (100) / Si (100)

Abstract

Ge (100) thin film on Si (100) substrate is one of the new material technologies in the post scaling. In this study, we analyzed the stability of metal impurities of 4th row element around the interface of Ge (100) / Si (100) structure by using first-principles calculation. Considering the actual structure of the Ge thin film on Si (100) substrate, six calculation models were prepared. The calculated results showed that (1) Sc and Zn atoms are most stable at Ge surface, (2) Ti - Cr atoms are most stable in tensile plane-strained Si layer, (3) Mn - Cu atoms are most stable in compressive plane-strained Ge layer. These results indicate that the metal impurities concentrate on the strained region around the interface and/or Ge surface.