First-principles study of structural stability and electronic properties of Sb/GaSb(111) semimetal–semiconductor superlattice

Abstract

The structural stability and electronic properties of a (Sb2)2/(GaSb)2(111) semimetal–semiconductor superlattice are investigated by a first-principles all-electron linearized augmented plane-wave method within the local spin density functional approximation. When bulk values are used the two interfacial distances D1 and D2 are energetically unfavorable. The fully optimized structure shows that the bond lengths of Sb–Ga and Sb–Sb at interfaces are 1.3% and 2.8% longer than their bulk values, respectively. Further electronic band calculations of the stable (Sb2)2/(GaSb)2(111) superlattice show that the system has semimetallic behavior. A p-like interface band is observed below the Fermi level.