First-principles studies of AlSb, GaSb, and InSb on Si(111) and Si(100)

We study the energetics and the atomic structures of MSb, where M is Al, Ga, or In, monolayers or thicker layers on Si(111)1×1 substrates and Si(100)2×1 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)2×1:Sb is the most stable for each M among Si(100)2×1, Si(100)2×1:Sb, Si(100)2×1:(MSb), and Si(100)2×1:M. The relative surface energies of thicker epitaxial overlayer films on Si(100) are larger.