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Akaiwa, Kazuaki
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article
Formation energy crossings in Ga<sub>2</sub>O<sub>3</sub>-Al<sub>2</sub>O<sub>3</sub> quasibinary system: ordered structures and phase transitions in (Al <sub>x</sub> Ga<sub>1−x </sub>)<sub>2</sub>O<sub>3</sub>
Abstract
<jats:title>Abstract</jats:title><jats:p>A quasibinary system of Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>-Al<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> offers a range of applications in wide bandgap semiconductor engineering. Different polymorphs and concentrations of (Al<jats:italic><jats:sub>x</jats:sub></jats:italic>Ga<jats:sub>1−<jats:italic>x</jats:italic></jats:sub>)<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> manifest a variety of structural and electronic properties, paving the way for tunability of (Al<jats:italic><jats:sub>x</jats:sub></jats:italic>Ga<jats:sub>1−<jats:italic>x</jats:italic></jats:sub>)<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> for specific functions. In this work, we investigate the energetics of alpha (<jats:italic>α</jats:italic>) and beta (<jats:italic>β</jats:italic>) polymorphs of Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> and Al<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> by considering all possible configurations in a conventional unit cell. Using density functional theory, we show that the formation energies of (Al<jats:italic><jats:sub>x</jats:sub></jats:italic>Ga<jats:sub>1−<jats:italic>x</jats:italic></jats:sub>)<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> in <jats:italic>α</jats:italic> and <jats:italic>β</jats:italic> configurations start to coincide at 50% concentration (Al<jats:sub>0.5</jats:sub>Ga<jats:sub>0.5</jats:sub>)<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>. The corundum configuration then becomes more dominant (lower in energy) than its monoclinic counterpart at around 80% Al concentration. The lowest formation energy configurations for 50% concentration in both <jats:italic>α</jats:italic> and <jats:italic>β</jats:italic> polymorphs also manifest a preference towards an ordered phase. These show that the stability of Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>-Al<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> and its phase transitions are significantly influenced by the relative arrangements of Ga and Al within the quasibinary semiconducting crystal.</jats:p>