Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study

Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V heterostructures on silicon or germanium substrates. The formation energies of {110}, {111}, {112}, and {113} antiphase boundaries in GaAs and GaP were studied theoretically using a full-potential linearized augmented plane-wave density-functional approach. Results of the study reveal that the stoichiometric {110} boundaries are the most energetically favorable in both compounds. The specific formation energy γ of the remaining antiphase boundaries increases in the order of γ({113}) ≈ γ({112}) < γ({111}), which suggests {113} and {112} as possible planes for faceting and annihilation of antiphase boundaries in GaAs and GaP.