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<p>The defect formation energy, band structure, density of states, charge distribution and phonon spectrum of lightly Ga-doped monocrystalline silicon grown by Czochralski method are studied using the first-principles calculations in this paper. The most stable form of Ga in the monocrystalline silicon is discussed. The results show that the (Ga<sub>Si</sub>O<sub>i</sub>V<sub>Si</sub>) structure formed by the combination of lightly-doped Ga atoms with vacancies and O atoms in Si lattice is the most stable, with a defect formation energy of + 2.38&#xa0;eV and the narrowest band gap of 0.414&#xa0;eV. Moreover, the interaction between Ga and O atoms is dominated by stress, while the vacancies act as a buffer to release the stress generated by Ga and O atoms. At the same time, the phonon spectrum of the (Ga<sub>Si</sub>O<sub>i</sub>V<sub>Si</sub>) structure does not show the imaginary frequency, which demonstrates the stability of this structure.</p>

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First-principles calculations of lightly Ga-doped monocrystalline silicon grown by Czochralski method

  • 期刊论文

  • 发表日期：

    2025年3月4日

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  • Congcong Fang,
  • Bin Meng,
  • Guoqiang Lv,
  • Xiaohua Yu,
  • Xing Lu,
  • Weixin Zeng

摘要

The defect formation energy, band structure, density of states, charge distribution and phonon spectrum of lightly Ga-doped monocrystalline silicon grown by Czochralski method are studied using the first-principles calculations in this paper. The most stable form of Ga in the monocrystalline silicon is discussed. The results show that the (GaSiOiVSi) structure formed by the combination of lightly-doped Ga atoms with vacancies and O atoms in Si lattice is the most stable, with a defect formation energy of + 2.38 eV and the narrowest band gap of 0.414 eV. Moreover, the interaction between Ga and O atoms is dominated by stress, while the vacancies act as a buffer to release the stress generated by Ga and O atoms. At the same time, the phonon spectrum of the (GaSiOiVSi) structure does not show the imaginary frequency, which demonstrates the stability of this structure.