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

Maria Barbara Maccioni; Francesco Ricci; Vincenzo Fiorentini

doi:10.1088/0953-8984/28/22/224001

paper

Properties of (Ga $_{1 - x}$ In $_{x}$ ) $_{2}$ O $_{3}$ over the whole $x$ range

arXiv:1511.02606 · doi:10.1088/0953-8984/28/22/224001

Abstract

Using density-functional ab initio theoretical techniques, we study (Ga $_{1 - x}$ In $_{x}$ ) $_{2}$ O $_{3}$ in both its equilibrium structures (monoclinic $β$ 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 $β$ -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.

7 pages, 4 figures

Properties of (Ga1−x​Inx​)2​O3​ over the whole x range

Abstract

Properties of (Ga $_{1 - x}$ In $_{x}$ ) $_{2}$ O $_{3}$ over the whole $x$ range