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<p>To explore potential n-type diamond with shallow donor levels, hydrogen–nitrogen co-doped (H-N co-doped) diamonds at various concentrations have been investigated using density functional theory (DFT). The formation energies for H<sub>s</sub>-N<sub>3</sub> (a substitutional hydrogen atom bonded to three nitrogen atoms) and H<sub>s</sub>-N<sub>4</sub> (a substitutional hydrogen atom bonded to four nitrogen atoms) co-doped diamonds are relatively low, at − 1.771&#xa0;eV and 0.022&#xa0;eV, respectively. Notably, the H<sub>s</sub>-N<sub>4</sub> defect introduces a shallow n-type donor level of 0.147&#xa0;eV. Analysis of the density of states (DOS) reveals that the conduction band is mainly composed of C-2&#xa0;s/2p and N-2&#xa0;s/2p orbitals, with minor contributions from H-1&#xa0;s. The formation energy of Hs-N increases under strain (0–10%), ranging from 0.022 to 1.622&#xa0;eV. However, its ionization energy remains stable, ranging from 0.126 to 0.147&#xa0;eV, indicating that the material retains its favorable n-type conductivity. These results highlight Hs-N<sub>4</sub> as a robust shall<sub>4</sub>ow donor for n-type diamond.</p> Graphical abstract <p>Variation of bandgap and ionization energy of H<sub>s</sub>-N<sub>4</sub> co-doped diamond by strain. The VBM of bulk diamond is referred to zero.</p>

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Shallow donor level of Hs-N4 co-doped diamond under strain: an ab initio study

  • 期刊论文

  • 发表日期：

    2025年8月29日

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  • Dongliang Zhang,
  • Wei Shen,
  • Xiang Sun,
  • Yanyan Zhang,
  • Gai Wu,
  • Qijun Wang,
  • Zhiyin Gan,
  • Sheng Liu

摘要

To explore potential n-type diamond with shallow donor levels, hydrogen–nitrogen co-doped (H-N co-doped) diamonds at various concentrations have been investigated using density functional theory (DFT). The formation energies for Hs-N3 (a substitutional hydrogen atom bonded to three nitrogen atoms) and Hs-N4 (a substitutional hydrogen atom bonded to four nitrogen atoms) co-doped diamonds are relatively low, at − 1.771 eV and 0.022 eV, respectively. Notably, the Hs-N4 defect introduces a shallow n-type donor level of 0.147 eV. Analysis of the density of states (DOS) reveals that the conduction band is mainly composed of C-2 s/2p and N-2 s/2p orbitals, with minor contributions from H-1 s. The formation energy of Hs-N increases under strain (0–10%), ranging from 0.022 to 1.622 eV. However, its ionization energy remains stable, ranging from 0.126 to 0.147 eV, indicating that the material retains its favorable n-type conductivity. These results highlight Hs-N4 as a robust shall4ow donor for n-type diamond.

Graphical abstract

Variation of bandgap and ionization energy of Hs-N4 co-doped diamond by strain. The VBM of bulk diamond is referred to zero.