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Int. J. Mol. Sci. 2009, 10(12), 5104-5114; doi:10.3390/ijms10125104

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

Thunder Bay Regional Research Institute, Thunder Bay, 290 Munro St, P7A 7T1, Canada
Department of Physics and Material Sciences Center, Philipps-University Marburg, Marburg 35032, Germany
Author to whom correspondence should be addressed.
Received: 1 August 2009 / Revised: 13 October 2009 / Accepted: 6 November 2009 / Published: 25 November 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
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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. View Full-Text
Keywords: antiphase boundary; III-V semiconductors; formation energy; density-functional theory antiphase boundary; III-V semiconductors; formation energy; density-functional theory

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Rubel, O.; Baranovskii, S.D. Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study. Int. J. Mol. Sci. 2009, 10, 5104-5114.

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