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<p>Maintaining a wide bandgap while enhancing electron mobility is crucial for advancing the performance of <i>β</i>-Ga<sub>2</sub>O<sub>3</sub>-based power devices. Herein, the structural and electronic properties of quaternary <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> (0 ≤ <i>x</i> ≤ 0.09375; 0 ≤ <i>y</i> ≤ 0.09375; <i>x−y</i> ≤ −0.03125) are studied via first-principles calculations. Given its predicted minimal lattice mismatch of less than 1.09% with <i>β</i>-Ga<sub>2</sub>O<sub>3</sub>, <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> can be epitaxially grown on <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> substrates. The bandgaps of <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> are calculated and fitted to the function of gap = 1.82<i>x</i> − 1.80<i>y</i> − 8.32<i>x</i>⋅<i>y</i> + 4.81, with all values determined to exceed 4.68&#xa0;eV. Notably, <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> exhibits high and anisotropic electron mobility. At an electron concentration of 10<sup>16</sup>&#xa0;cm<sup>−3</sup>, the average electron mobility of <i>β</i>-(Al<sub>0.0625</sub>In<sub>0.09375</sub>Ga<sub>0.84375</sub>)<sub>2</sub>O<sub>3</sub> reaches 501 cm<sup>2</sup>V<sup>−1</sup>&#xa0;s<sup>−1</sup>, which is 3.98 times that of <i>β</i>-Ga<sub>2</sub>O<sub>3</sub>. Specifically, the electron mobility along the <i>b</i>-axis of <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> is consistently higher, and room-temperature mobility of 1153 cm<sup>2</sup>V<sup>−1</sup>&#xa0;s<sup>−1</sup> is achieved for a <i>β</i>-(Al<sub>0.0625</sub>In<sub>0.09375</sub>Ga<sub>0.84375</sub>)<sub>2</sub>O<sub>3</sub> configuration. The high electron mobility is attributed to the delocalized nature of the In 5<i>s</i> orbital, which makes a greater contribution to the conduction band minimum of <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub>. The anisotropy of electron mobility in <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> strongly depends on the distribution of In atoms, and the higher mobility values along the<i> b</i>-axis are due to the more compact atomic arrangement in this direction. Our results suggest that <i>β</i>-(Al<sub><i>x</i></sub>In<sub><i>y</i></sub>Ga<sub>1−<i>x</i>−<i>y</i></sub>)<sub>2</sub>O<sub>3</sub> holds significant potential for high-power device applications.</p> Graphical Abstract <p></p>

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High-Electron-Mobility and Ultrawide-Bandgap β-(AlxInyGa1−x−y)2O3 Lattice-Matched to β-Ga2O3

  • 期刊论文

  • 发表日期：

    2026年5月13日

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  • Xian-Hu Zha,
  • Shuang Li,
  • Jiaxiang Chen,
  • Maojin Yang,
  • Teng Jiao,
  • Yan Liu,
  • Weijun Fan,
  • Yu-Xi Wan,
  • Dao Hua Zhang

摘要

Maintaining a wide bandgap while enhancing electron mobility is crucial for advancing the performance of β-Ga2O3-based power devices. Herein, the structural and electronic properties of quaternary β-(AlxInyGa1−x−y)2O3 (0 ≤ x ≤ 0.09375; 0 ≤ y ≤ 0.09375; x−y ≤ −0.03125) are studied via first-principles calculations. Given its predicted minimal lattice mismatch of less than 1.09% with β-Ga2O3, β-(AlxInyGa1−x−y)2O3 can be epitaxially grown on β-Ga2O3 substrates. The bandgaps of β-(AlxInyGa1−x−y)2O3 are calculated and fitted to the function of gap = 1.82x − 1.80y − 8.32x⋅y + 4.81, with all values determined to exceed 4.68 eV. Notably, β-(AlxInyGa1−x−y)2O3 exhibits high and anisotropic electron mobility. At an electron concentration of 1016 cm−3, the average electron mobility of β-(Al0.0625In0.09375Ga0.84375)2O3 reaches 501 cm2V−1 s−1, which is 3.98 times that of β-Ga2O3. Specifically, the electron mobility along the b-axis of β-(AlxInyGa1−x−y)2O3 is consistently higher, and room-temperature mobility of 1153 cm2V−1 s−1 is achieved for a β-(Al0.0625In0.09375Ga0.84375)2O3 configuration. The high electron mobility is attributed to the delocalized nature of the In 5s orbital, which makes a greater contribution to the conduction band minimum of β-(AlxInyGa1−x−y)2O3. The anisotropy of electron mobility in β-(AlxInyGa1−x−y)2O3 strongly depends on the distribution of In atoms, and the higher mobility values along the b-axis are due to the more compact atomic arrangement in this direction. Our results suggest that β-(AlxInyGa1−x−y)2O3 holds significant potential for high-power device applications.

Graphical Abstract