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arXiv · 1511.02606

Properties of (Ga$_{1-x}$In$_x$)$_2$O$_3$ over the whole $x$ range

Maria Barbara Maccioni·Francesco Ricci·Vincenzo Fiorentini
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Abstract

Using density-functional ab initio theoretical techniques, we study (Ga$_{1-x}$In$_x$)$_2$O$_3$ in both its equilibrium structures (monoclinic $\beta$ and bixbyite) and over the whole range of composition. We establish that the alloy exhibits a large and temperature-independent miscibility gap. On the low-$x$ side, the favored phase is isostructural with $\beta$-Ga$_2$O$_3$; on the high-$x$ side, it is isostructural with bixbyite In$_2$O$_3$. The miscibility gap opens between approximately 15\% and 55\% In content for the bixbyite alloy grown epitaxially on In$_2$O$_3$, and 15\% and 85\% In content for the free-standing bixbyite alloy. The gap, volume and band offsets to the parent compound also exhibit anomalies as function of $x$. Specifically, the offsets in epitaxial conditions are predominantly type-B staggered, but have opposite signs in the two end-of-range phases.

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Maria Barbara Maccioni, Francesco Ricci, Vincenzo Fiorentini. 2015-11-09. Properties of (Ga$_{1-x}$In$_x$)$_2$O$_3$ over the whole $x$ range. https://doi.org/10.1088/0953-8984%2F28%2F22%2F224001

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