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<p>Interface defects at the a-SiO<sub>2</sub>/Si(100) interface, particularly hydrogen-related defects, critically impact fixed positive charge and device reliability in bipolar transistors. This work employs first-principles density functional theory to investigate the evolution and annealing of hydrogen bridge defects. The Climbing Image Nudged Elastic Band method reveals the transformation of symmetric and asymmetric hydrogen bridges into puckered structures (Si–H…O(3)⁺) with low energy barriers of 0.22&#xa0;eV and 0.15&#xa0;eV, respectively. Annealing reactions with protons generate Si dimers and H<sub>2</sub> molecules. Furthermore, electron capture by the puckered structure causes its collapse, forming a deep-level defect within the silicon band gap. This study provides atomic-scale insight into the origin of fixed positive charge, offering important theoretical guidance for enhancing device reliability.</p>

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First-principles study on the evolution and annealing of hydrogen bridge defects at the a-SiO2/Si(100) interface

  • 期刊论文

  • 发表日期：

    2026年6月3日

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  • Hong Luo,
  • Di Qi,
  • Zizhao Ma,
  • Xin Guo,
  • Hang Zhou,
  • Yang Liu,
  • Xu Zuo

摘要

Interface defects at the a-SiO2/Si(100) interface, particularly hydrogen-related defects, critically impact fixed positive charge and device reliability in bipolar transistors. This work employs first-principles density functional theory to investigate the evolution and annealing of hydrogen bridge defects. The Climbing Image Nudged Elastic Band method reveals the transformation of symmetric and asymmetric hydrogen bridges into puckered structures (Si–H…O(3)⁺) with low energy barriers of 0.22 eV and 0.15 eV, respectively. Annealing reactions with protons generate Si dimers and H2 molecules. Furthermore, electron capture by the puckered structure causes its collapse, forming a deep-level defect within the silicon band gap. This study provides atomic-scale insight into the origin of fixed positive charge, offering important theoretical guidance for enhancing device reliability.