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• W4301179884 abstract "Monoclinic ${mathrm{Ga}}_{2}{mathrm{O}}_{3}$ and ${({mathrm{Al}}_{x}{mathrm{Ga}}_{1ensuremath{-}x})}_{2}{mathrm{O}}_{3}$ alloys are wide-band-gap semiconductors with promising applications in power electronics. Although the physical properties of monoclinic ${mathrm{Ga}}_{2}{mathrm{O}}_{3}$ ($ensuremath{beta}$ phase) have been extensively explored, information is lacking about other phases ($ensuremath{alpha}, ensuremath{gamma}, ensuremath{kappa}$) of ${mathrm{Ga}}_{2}{mathrm{O}}_{3}$ and related alloys. Here we use density functional theory to assess the phase stability of different polymorphs of ${mathrm{Ga}}_{2}{mathrm{O}}_{3}$ and ${({mathrm{Al}}_{x}{mathrm{Ga}}_{1ensuremath{-}x})}_{2}{mathrm{O}}_{3}$ alloys at both zero and finite temperatures. Due to the preference of Al for the octahedral site, the $ensuremath{gamma}$ and $ensuremath{kappa}$ phases of ${({mathrm{Al}}_{x}{mathrm{Ga}}_{1ensuremath{-}x})}_{2}{mathrm{O}}_{3}$ exhibit a minimum enthalpy of formation at 62.5% and 50% Al concentrations, respectively. Relative to the other phases, the enthalpy of formation of the $ensuremath{gamma}$ phase is the highest over the entire range of alloy compositions. We examined the effect of strain arising from pseudomorphic growth of (010)-oriented ${({mathrm{Al}}_{x}{mathrm{Ga}}_{1ensuremath{-}x})}_{2}{mathrm{O}}_{3}$ films on $ensuremath{beta}ensuremath{-}{mathrm{Ga}}_{2}{mathrm{O}}_{3}$ substrates and found that the alloys become less stable. At finite temperature we found that the lattice vibrations tend to stabilize the $ensuremath{kappa}$ phase and destabilize the $ensuremath{alpha}$ and $ensuremath{gamma}$ phases, referenced to the monoclinic phase. This can be attributed to the greater phonon density of states of the $ensuremath{kappa}$ phase at low frequencies. A unique configurational entropy that is present in the $ensuremath{gamma}$ phase due to the cation vacancy disorder plays a substantial contribution in stabilizing the $ensuremath{gamma}$ phase at finite temperature, particularly at 50% Al concentration. Our study provides a comprehensive overview of stability of different phases of ${({mathrm{Al}}_{x}{mathrm{Ga}}_{1ensuremath{-}x})}_{2}{mathrm{O}}_{3}$, offering insights into the driving forces for polymorph formation that should prove useful for improved control over phase-pure growth of these important alloys." @default.
• W4301179884 created "2022-10-04" @default.
• W4301179884 creator A5002203805 @default.
• W4301179884 creator A5016505523 @default.
• W4301179884 date "2022-10-04" @default.
• W4301179884 modified "2023-10-11" @default.
• W4301179884 title "Phase stability of ( <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>Al</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:mrow><mml:msub><mml:mi mathvariant=normal>Ga</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> polymorphs: A …" @default.
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• W4301179884 doi "https://doi.org/10.1103/physrevmaterials.6.104601" @default.
• W4301179884 hasPublicationYear "2022" @default.
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