Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study |
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Authors: | Oleg Rubel Sergei D. Baranovskii |
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Affiliation: | 1. Thunder Bay Regional Research Institute, Thunder Bay, 290 Munro St, P7A 7T1, Canada;2. Department of Physics and Material Sciences Center, Philipps-University Marburg, Marburg 35032, Germany; E-Mail: (S.D.B.) |
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Abstract: | 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. |
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Keywords: | antiphase boundary III-V semiconductors formation energy density-functional theory |
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