First-principles study of the surface energy and work function of III-V semiconductor compounds

Abstract

Surface energy and work function of 12 III-V semiconductors, AlP, AlAs, AlSb, AlBi, GaP, GaAs, GaSb, GaBi, InP, InAs, InSb, and InBi, on (110) surfaces are calculated using ab initio density functional theory. The obtained values are proportional to the corresponding cohesive energy and are in good agreement with available experimental data and theoretical models. The linear relationship among cohesive energy, surface energy, and work function is interpreted by analyzing their electronic properties where four (110) surfaces of Al series semiconductors, AlP, AlAs, AlSb, and AlBi, are taken as examples.