First-principles Studies of AISb, GaSb, and InSb on Si(111) and Si(100)

摘要

We study the energetics and the atomic structures of MSb, where M is Al, Ga, or In, monolayers or thicker layers on Si(111)lxl substrates and Si(100)2x1 substrates from first-principles. The calculated surface energies of MSb on Si(111) differ less than those of MAs on Si(111), for each M. Si(100)2x1:Sb is the most stable for each M among Si(100)2x1, Si(100)2x1:Sb, Si(100)2x1:(MSb),and Si(100)2x1:M. The relative surface energies of thicker epitaxial overlayer films on Si(100) are larger.