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<p>This paper investigates the optical, electronic, and magnetic properties of Fe, Co, and Cu-doped Boron Nitride Nanotubes (BNNTs) using density functional theory (DFT) model. BNNTs possess stable bandgaps of 3.5&#xa0;eV with insulating behaviour and good structural stability. The bandgap narrows when doped with transition metals (TMs) and most system showed direct bandgap predicting their optoelectronic applications. There is a shift in bandgap with an additional formation of new electronic states near the fermi level for doped BNNT. Attributing to the contribution from 4<i>d</i> orbitals of TMs dopant, predicting high electron mobility and faster electron injection for sensors use. Magnetic analysis revealed a significantly increase in ferromagnetism in Fe, Co, and Cu-doped BNNTs. Amongst, Fe doping shows the strongest magnetic moments while Co and Cu doping introduces both ferromagnetic and antiferromagnetic traits. Optical analysis indicates that doped BNNTs exhibit an increased dielectric constants, refractive index, and absorption characteristics particularly in the ZZ plane. TMs-doped BNNTs show higher extinction coefficients and distinct absorption peaks due to the creation of new electronic states at the fermi level with higher degree of scattering. These modifications in the electronic structure enhance the ability of BNNTs to absorb light more effectively at certain wavelengths suggesting their effectiveness in radiation absorption and filtering. Advanced synthesis methods and ongoing research are important to fully exploit BNNTs implementation in future technologies.</p>

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First principle study of electronic, magnetic and optical properties of X-doped (X=Fe, Co and Cu) boron nitride nanotubes and its applications

  • 期刊论文

  • 发表日期：

    2025年1月27日

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  • Abinash Thapa,
  • Bikash Sharma,
  • Bibek Chettri,
  • Prashanta Chandra Pradhan

摘要

This paper investigates the optical, electronic, and magnetic properties of Fe, Co, and Cu-doped Boron Nitride Nanotubes (BNNTs) using density functional theory (DFT) model. BNNTs possess stable bandgaps of 3.5 eV with insulating behaviour and good structural stability. The bandgap narrows when doped with transition metals (TMs) and most system showed direct bandgap predicting their optoelectronic applications. There is a shift in bandgap with an additional formation of new electronic states near the fermi level for doped BNNT. Attributing to the contribution from 4d orbitals of TMs dopant, predicting high electron mobility and faster electron injection for sensors use. Magnetic analysis revealed a significantly increase in ferromagnetism in Fe, Co, and Cu-doped BNNTs. Amongst, Fe doping shows the strongest magnetic moments while Co and Cu doping introduces both ferromagnetic and antiferromagnetic traits. Optical analysis indicates that doped BNNTs exhibit an increased dielectric constants, refractive index, and absorption characteristics particularly in the ZZ plane. TMs-doped BNNTs show higher extinction coefficients and distinct absorption peaks due to the creation of new electronic states at the fermi level with higher degree of scattering. These modifications in the electronic structure enhance the ability of BNNTs to absorb light more effectively at certain wavelengths suggesting their effectiveness in radiation absorption and filtering. Advanced synthesis methods and ongoing research are important to fully exploit BNNTs implementation in future technologies.