Theoretical analysis of unstable two-phase region and microscopic structure in wurtzite and zinc-blende InGaN using modified valence force field model

Abstract

A model to predict material characteristics of the InGaN ternary system, which is useful for blue and green light emitting and laser diodes, with respect to an unstable two-phase region in the phase field and the first neighbor anion–cation bond length is developed. The unstable region is analyzed using a strictly regular solution model. The interaction parameter used in the analysis is obtained from a strain energy calculation using the valence force field (VFF) model, modified for both wurtzite and zinc-blende structures to avoid overestimation of the strain energy. The structural deviation from an ideal wurtzite structure in GaN and InN is also taken into account in our model. The critical temperatures found in our analysis for wurtzite InGaN and zinc-blende InGaN are 1967 and 1668 K, respectively. This suggests that, at typical growth temperatures around 800 °C, a wide unstable two-phase region exists in both wurtzite and zinc-blende structures. The modified VFF model can also predict the microscopic crystal structure, such as first neighbor anion–cation bond lengths. In order to validate our calculation results for zinc-blende structures, we compare the calculated and the experimental results in terms of the interaction parameter and the first neighbor anion–cation bond lengths in the InGaAs system. For the wurtzite structure, we compare the calculated and the experimental results for the first neighbor anion–cation bond lengths in the InGaN system. The calculated results agree well with the experimental results.

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