Phase separation and gap bowing in zinc-blende InGaN, InAlN, BGaN, and BAlN alloy layers
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Elsevier B.V.
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We present first-principles calculations of the thermodynamic and electronic properties of the zinc-blende ternary InxGa1-xN. InxAl1-xN, BxGa1-xN, and BxAl1-xN alloys. They are based on a generalized quasi-chemical approximation and a pseudopotential-plane-wave method. T-x phase diagrams for the alloys are obtained, We show that due to the large difference in interatomic distances between the binary compounds a significant phase miscibility gap for the alloys is found. In particular for the InxGa1-xN alloy, we show also experimental results obtained from X-ray and resonant Raman scattering measurements, which indicate the presence of an In-rich phase with x approximate to 0.8. For the boron-containing alloy layers we found a very high value for the critical temperature for miscibility. similar to9000 K. providing an explanation for the difficulties encountered to grow these materials with higher boron content. The influence of a biaxial strain on phase diagrams, energy gaps and gap bowing of these alloys is also discussed. (C) 2002 Elsevier B.V. B.V. All rights reserved.
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InGaN, InAlN, BGaN, BAlN, phase separation
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Inglês
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Physica E-low-dimensional Systems & Nanostructures. Amsterdam: Elsevier B.V., v. 13, n. 2-4, p. 1086-1089, 2002.
