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<p>A pressure-dependent theoretical study of the electronic and electrostatic properties of a wurtzite n-ZnO/p-GaN bilayer heterojunction is presented using an integrated equation-of-state and band alignment framework. The pressure-temperature band gaps of ZnO and GaN were evaluated using analytical band gap relations with Varshni thermal corrections, while lattice compression was described using the third-order Birch–Murnaghan equation of state. Vacuum-referenced band edges were then constructed through a material-specific vacuum-referenced band-edge partition model to determine band offsets and junction electrostatics. Over 0–9 GPa at 300 K, the band gaps increase from 3.393 to 3.625 eV for GaN and from 3.396 to 3.616 eV for ZnO, leading to a blue shift in the UV cutoff wavelength from about 365 nm to 342 nm. The calculated band edges show that ZnO has a deeper conduction band and GaN retains the higher valence band. The structure preserves a Type-II band alignment under compression with moderate offsets of about 0.11–0.15 eV. After including material-specific band-edge partitioning, pressure-dependent dielectric response, explicit density-of-states parameters, and screened polarization charge, the built-in potential increases from 3.093 to 3.295 V, while the peak junction electric field increases from 862.8 to 1110.0 kV/cm. These results establish a transparent modeling route for pressure-tunable wide-bandgap heterostructures for UV optoelectronic and sensing applications.</p>

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Pressure-dependent band alignment in ZnO/GaN bilayer heterostructures for UV optoelectronics

  • 期刊论文

  • 发表日期：

    2026年7月25日

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  • S. Gaurav,
  • Shefali Kanwar,
  • S. Shankar

摘要

A pressure-dependent theoretical study of the electronic and electrostatic properties of a wurtzite n-ZnO/p-GaN bilayer heterojunction is presented using an integrated equation-of-state and band alignment framework. The pressure-temperature band gaps of ZnO and GaN were evaluated using analytical band gap relations with Varshni thermal corrections, while lattice compression was described using the third-order Birch–Murnaghan equation of state. Vacuum-referenced band edges were then constructed through a material-specific vacuum-referenced band-edge partition model to determine band offsets and junction electrostatics. Over 0–9 GPa at 300 K, the band gaps increase from 3.393 to 3.625 eV for GaN and from 3.396 to 3.616 eV for ZnO, leading to a blue shift in the UV cutoff wavelength from about 365 nm to 342 nm. The calculated band edges show that ZnO has a deeper conduction band and GaN retains the higher valence band. The structure preserves a Type-II band alignment under compression with moderate offsets of about 0.11–0.15 eV. After including material-specific band-edge partitioning, pressure-dependent dielectric response, explicit density-of-states parameters, and screened polarization charge, the built-in potential increases from 3.093 to 3.295 V, while the peak junction electric field increases from 862.8 to 1110.0 kV/cm. These results establish a transparent modeling route for pressure-tunable wide-bandgap heterostructures for UV optoelectronic and sensing applications.