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<p>The effect of low Al concentrations on the electronic structure and thermoelectric properties of Al<sub>x</sub>Ga<sub>1−x</sub>N/GaN (x = 0.1250, 0.1875, 0.2500, and 0.3125) heterojunctions was investigated using density functional theory and Boltzmann transport theory. Compared to Al<sub>x</sub>Ga<sub>1−x</sub>N/GaN heterojunctions with different Al concentrations, it was found that: (1) The bandgap increases and the density of states (DOS) decreases near the Fermi level as the Al concentration increases in Al<sub>x</sub>Ga<sub>1−x</sub>N/GaN heterojunctions. (2) The Seebeck coefficient of the Al<sub>0.25</sub>Ga<sub>0.75</sub>N/GaN heterojunction reaches 1850.20 μV/K at 300 K. (3) For n-type samples, the increase of Al concentration leads to higher conductivity in Al<sub>x</sub>Ga<sub>1−x</sub>N/GaN heterojunctions. (4) Power factor (PF) decreases with increasing Al concentration in Al<sub>x</sub>Ga<sub>1−x</sub>N/GaN heterojunctions. At the lowest Al concentration, the power factor of the Al<sub>0.125</sub>Ga<sub>0.875</sub>N/GaN heterojunction reaches 1.48 × 10<sup>11</sup>W/(m·K<sup>2</sup>·s) at 900K. (5) The maximum electronic thermoelectric quality factor (ZT<sub>e</sub>) of the Al<sub>0.25</sub>Ga<sub>0.75</sub>N/GaN heterojunction reaches 1.41, and at the same temperature, the n-type Al<sub>x</sub>Ga<sub>1−x</sub>N/GaN heterojunctions exhibit significantly higher performance than the p-type. The results are useful for exploring the thermoelectric properties of GaN-based heterojunctions and improving the performance of thermoelectric devices.</p>

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The effect of low Al concentration on the electronic structure and thermoelectric properties of AlxGa1−xN/GaN heterojunctions

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月21日

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  • Jiaming Qi,
  • Chunyan Song,
  • Hui Liao,
  • Ningxuan Yang,
  • Rui Wang,
  • Jiuming Wang,
  • Boyang Huang,
  • Junjie Guo,
  • Zihan Huang

摘要

The effect of low Al concentrations on the electronic structure and thermoelectric properties of AlxGa1−xN/GaN (x = 0.1250, 0.1875, 0.2500, and 0.3125) heterojunctions was investigated using density functional theory and Boltzmann transport theory. Compared to AlxGa1−xN/GaN heterojunctions with different Al concentrations, it was found that: (1) The bandgap increases and the density of states (DOS) decreases near the Fermi level as the Al concentration increases in AlxGa1−xN/GaN heterojunctions. (2) The Seebeck coefficient of the Al0.25Ga0.75N/GaN heterojunction reaches 1850.20 μV/K at 300 K. (3) For n-type samples, the increase of Al concentration leads to higher conductivity in AlxGa1−xN/GaN heterojunctions. (4) Power factor (PF) decreases with increasing Al concentration in AlxGa1−xN/GaN heterojunctions. At the lowest Al concentration, the power factor of the Al0.125Ga0.875N/GaN heterojunction reaches 1.48 × 1011W/(m·K2·s) at 900K. (5) The maximum electronic thermoelectric quality factor (ZTe) of the Al0.25Ga0.75N/GaN heterojunction reaches 1.41, and at the same temperature, the n-type AlxGa1−xN/GaN heterojunctions exhibit significantly higher performance than the p-type. The results are useful for exploring the thermoelectric properties of GaN-based heterojunctions and improving the performance of thermoelectric devices.