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

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

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
* Author to whom correspondence should be addressed.
Received: 1 August 2009; in revised form: 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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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 γf113g ≈ γf112g < γf111g, which suggests {113} and {112} as possible planes for faceting and annihilation of antiphase boundaries in GaAs and GaP.
Keywords: antiphase boundary; III-V semiconductors; formation energy; density-functional theory

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MDPI and ACS Style

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.

AMA Style

Rubel O, Baranovskii SD. Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study. International Journal of Molecular Sciences. 2009; 10(12):5104-5114.

Chicago/Turabian Style

Rubel, Oleg; Baranovskii, Sergei D. 2009. "Formation Energies of Antiphase Boundaries in GaAs and GaP: An ab Initio Study." Int. J. Mol. Sci. 10, no. 12: 5104-5114.

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