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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,*  and 2
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 antiphase boundary; III-V semiconductors; formation energy; density-functional theory
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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