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

• Main Authors: Oleg Rubel, Sergei D. Baranovskii
• Format: Article
• Language: English
• Published: MDPI AG 2009-11-01
• Series: International Journal of Molecular Sciences
• Subjects: antiphase boundary; III-V semiconductors; formation energy; density-functional theory
• Online Access: http://www.mdpi.com/1422-0067/10/12/5104/

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 γf113g ≈ γf112g < γf111g, which suggests {113} and {112} as possible planes for faceting and annihilation of antiphase boundaries in GaAs and GaP.