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July 24, 2026Functional DiamondOpen Access

Synthesis pathways of BN 2 co-doped diamond for n-type doping: a theoretical study

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Authors

ZDZhang DongliangHXHJ XuXSXiang Sun

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Overview

Theoretical study examines n-type doping pathways in diamond using density functional theory, suggesting implications for electronics.

Key Points

  • This research aims to explore reliable n-type doping in diamond through theoretical analysis of BN2 defect complexes.
  • Utilized density functional theory calculations to evaluate formation and stability of BN2 defect complexes in diamond.
  • Examined substitutional B–N complexes in 64-, 216-, and 512-atom supercells.
  • Analyzed the effect of residual strain ranging from −0.10% to +0.10%.
  • BN2 complex shows a donor ionization energy of 0.132 eV, enabling electron activation at around 300 K.
  • The most favorable formation route for BN2 is from BN and substitutional N defects with a reaction energy of -1.04 eV in the 216-atom model.
  • Strain influences local bonding and dissociation energetics of BN2, aiding its potential integration into diamond.

Cite This Study

Dongliang et al. (2026) studied this question.

synapsesocial.com/papers/6a630150395161722cd15e22https://doi.org/10.1080/26941112.2026.2702691
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