Surfactant-favored disorder in (001)-oriented CuPt-ordered AIII(BV,CV) alloy thin films:: Action of Sb and Bi -: art. no. 045342

We perform ab initio calculations based on the density functional theory on thin films of III-V-V ternary alloys: Ga(As,Sb), Ga(As,P), In(As,Sb), and In(As,P), bare and covered with antimony and bismuth. We report optimized geometries of (001)-oriented, anion-terminated, beta 2(2x4)-reconstructed, CuPt-ordered thin films, and calculate the surface formation energies as well as "interchange energies" of the clean as well as Sb-covered and Bi-covered films. The work aims at probing the efficiency of Sb and Bi as surfactants which would lead to a disordered phase in the otherwise CuPt-ordered alloy thin films.