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<p>This study employs first-principles density functional theory (DFT) to systematically explore the electronic structure and optical properties of β-Ga<sub>2</sub>O<sub>3</sub> doped with Sn, N, and Sn-N co-doped at varying concentrations. The results indicate that, compared to pristine β-Ga<sub>2</sub>O<sub>3</sub>, all doping configurations induce lattice distortions, with the Sn-N co-doped system experiencing the most significant changes. As the doping concentration increases, the band gap of the system gradually narrows, with the Sn-3N co-doped system reaching the lowest band gap of 1.30&#xa0;eV, which substantially reduces the energy required for electronic transitions. Furthermore, the 5&#xa0;at% co-doped system exhibits the highest static dielectric constant (3.48), demonstrating the strongest polarization ability. The absorption spectrum shows a distinct red shift, with enhanced absorption in the 150–400&#xa0;nm range and extending into the visible region. Results demonstrate that the Sn-N co-doped strategy offers a novel pathway for modulating the optoelectronic properties of β-Ga<sub>2</sub>O<sub>3</sub>, providing important insights for expanding its applications in optoelectronic devices.</p>

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The electronic structure and optical properties of Sn-N Co-doped β-Ga2O3: a GGA + U study

  • 期刊论文

  • 发表日期：

    2025年11月2日

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  • Lin Chen,
  • Haixia Li,
  • Shangju Chen

摘要

This study employs first-principles density functional theory (DFT) to systematically explore the electronic structure and optical properties of β-Ga2O3 doped with Sn, N, and Sn-N co-doped at varying concentrations. The results indicate that, compared to pristine β-Ga2O3, all doping configurations induce lattice distortions, with the Sn-N co-doped system experiencing the most significant changes. As the doping concentration increases, the band gap of the system gradually narrows, with the Sn-3N co-doped system reaching the lowest band gap of 1.30 eV, which substantially reduces the energy required for electronic transitions. Furthermore, the 5 at% co-doped system exhibits the highest static dielectric constant (3.48), demonstrating the strongest polarization ability. The absorption spectrum shows a distinct red shift, with enhanced absorption in the 150–400 nm range and extending into the visible region. Results demonstrate that the Sn-N co-doped strategy offers a novel pathway for modulating the optoelectronic properties of β-Ga2O3, providing important insights for expanding its applications in optoelectronic devices.