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<p>First-principles calculations are performed to explore the lattice parameters and the bandgap of β-(In<sub><i>x</i></sub>Ga<sub>1−<i>x</i></sub>)<sub>2</sub>O<sub>3</sub>. Our results show that the lattice parameters demonstrate an increasing trend. The bandgap is direct throughout the composition range, and it exhibits a decreasing tendency, with a bowing coefficient of 0.25&#xa0;eV. Because of the decrease in the conduction band minimum (CBM) and the increase in the valence band maximum (VBM), bandgap narrowing occurs. The increase in the VBM is caused by the weakened total <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12493_Article_IEq1.gif" Format="GIF" Height="15" Rendition="HTML" Resolution="72" Type="Linedraw" Width="43" /> </InlineMediaObject> <EquationSource Format="TEX">\(p-p\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>p</mi> <mo>-</mo> <mi>p</mi> </mrow> </math></EquationSource> </InlineEquation> coupling interaction, whereas the decrease in the CBM is caused by the weakened total <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12493_Article_IEq2.gif" Format="GIF" Height="13" Rendition="HTML" Resolution="72" Type="Linedraw" Width="41" /> </InlineMediaObject> <EquationSource Format="TEX">\(s-s\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>s</mi> <mo>-</mo> <mi>s</mi> </mrow> </math></EquationSource> </InlineEquation> repulsive interaction.</p> Graphical Abstract <p></p>

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Investigation on Lattice Parameters and Bandgap of β-(InxGa1−x)2O3 Alloy Using First-Principles Calculations

  • 期刊论文

  • 发表日期：

    2025年10月27日

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  • Chuan-Zhen Zhao,
  • Kai-Yue Zheng

摘要

First-principles calculations are performed to explore the lattice parameters and the bandgap of β-(InxGa1−x)2O3. Our results show that the lattice parameters demonstrate an increasing trend. The bandgap is direct throughout the composition range, and it exhibits a decreasing tendency, with a bowing coefficient of 0.25 eV. Because of the decrease in the conduction band minimum (CBM) and the increase in the valence band maximum (VBM), bandgap narrowing occurs. The increase in the VBM is caused by the weakened total \(p-p\) p - p coupling interaction, whereas the decrease in the CBM is caused by the weakened total \(s-s\) s - s repulsive interaction.

Graphical Abstract