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<p>In this paper, the electronic, magnetic and optical properties of pristine, vacancy defects and non-metallic atoms X (X = B, C, N, F, O) doping of AsP monolayers are investigated using the First-principles. The results show that monovacancy (MV-AsP) defects and nonmetal atoms dopants lead to a significant reduction of the band gap. Both the valence band maximum and the conduction band minimum in the case of divacancy (DV-AsP) and Stone–Wales defect move slightly away from the Fermi level and the band gap become larger. This suggests that vacancies and defects can flexibly regulate the bandgap of AsP semiconductors. Considering the spin polarized, only C-atom doping induces magnetism, leading to spin-up and spin-down asymmetry. In addition, the absorption peaks of the doped system are observed to be red-shifted towards the low-energy region, and all of their frequencies are smaller than those of the pristine AsP monolayer.</p>

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Electronic and optical properties of point defects and nonmetal doped AsP monolayer: a first-principles study

  • 期刊论文

  • 发表日期：

    2025年9月2日

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  • Shaohua Liu,
  • Yanwen Wang,
  • Jianrong Xiao,
  • Zhiyong Wang

摘要

In this paper, the electronic, magnetic and optical properties of pristine, vacancy defects and non-metallic atoms X (X = B, C, N, F, O) doping of AsP monolayers are investigated using the First-principles. The results show that monovacancy (MV-AsP) defects and nonmetal atoms dopants lead to a significant reduction of the band gap. Both the valence band maximum and the conduction band minimum in the case of divacancy (DV-AsP) and Stone–Wales defect move slightly away from the Fermi level and the band gap become larger. This suggests that vacancies and defects can flexibly regulate the bandgap of AsP semiconductors. Considering the spin polarized, only C-atom doping induces magnetism, leading to spin-up and spin-down asymmetry. In addition, the absorption peaks of the doped system are observed to be red-shifted towards the low-energy region, and all of their frequencies are smaller than those of the pristine AsP monolayer.