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<p>The band gaps and the transport performance of the AlN/GaN heterojunction are investigated with the thicknesses of 1.2 ~ 4.2&#xa0;nm and the biaxial strains of − 8%~8% based on density functional theory and Boltzmann transport theory. The simulation results demonstrate the significant size and strain effects on the structural stability, charge distributions, band gaps, and the transport performance of the AlN/GaN heterojunction. The Bader charge distributions confirm the formation of polarization electric field in heterojunction, which is directly related to the formation of the 2DEG. With decreasing thickness, the band gap of the heterojunction narrows to − 0.387&#xa0;eV, confirming a semiconductor-to-metal transition. The individual atomic layers remain the band gap of at least 0.3&#xa0;eV in DOS. The transport performance of the cell with 1.2&#xa0;nm thickness is weakened significantly due to the quantum confinement effect. Furthermore, the lattice distortion induced by biaxial strains enables to modify the electronic behaviors of the AlN/GaN heterojunction, with an order of improvement for the transport properties under the compressive strain ranging from − 8 to 0%. Consequently, the size and strain effects of the heterojunction could be benefited to design the excellent performance of device with the AlN/GaN structure.</p>

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Effects of size and strain on band gap and transport performance of AlN/GaN heterojunction

  • 期刊论文

  • 发表日期：

    2025年6月5日

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  • Qianjin Lei,
  • Haijun Lou,
  • Linli Zhu

摘要

The band gaps and the transport performance of the AlN/GaN heterojunction are investigated with the thicknesses of 1.2 ~ 4.2 nm and the biaxial strains of − 8%~8% based on density functional theory and Boltzmann transport theory. The simulation results demonstrate the significant size and strain effects on the structural stability, charge distributions, band gaps, and the transport performance of the AlN/GaN heterojunction. The Bader charge distributions confirm the formation of polarization electric field in heterojunction, which is directly related to the formation of the 2DEG. With decreasing thickness, the band gap of the heterojunction narrows to − 0.387 eV, confirming a semiconductor-to-metal transition. The individual atomic layers remain the band gap of at least 0.3 eV in DOS. The transport performance of the cell with 1.2 nm thickness is weakened significantly due to the quantum confinement effect. Furthermore, the lattice distortion induced by biaxial strains enables to modify the electronic behaviors of the AlN/GaN heterojunction, with an order of improvement for the transport properties under the compressive strain ranging from − 8 to 0%. Consequently, the size and strain effects of the heterojunction could be benefited to design the excellent performance of device with the AlN/GaN structure.