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<p>This study investigates the magnetic and spintronic properties of armchair (ANRs) and zigzag (ZNRs) nanoribbons of group-IV transition metal nitrides (MN, where <i>M</i> = Ti, Zr, Hf) through density functional theory (DFT) calculations. While bulk MN structures exhibit metallic character and lack magnetic properties, converting them into nanoribbon configurations induces significant bandgap openings and distinct magnetic behavior. Both ANRs and ZNRs demonstrate n-type semiconducting characteristics with indirect bandgaps, where ANRs display enhanced magnetic moments compared to ZNRs. Magnetic analysis indicates ferrimagnetic behavior, attributable to polarization between metal d-orbitals and nitrogen p-orbitals, resulting in a net magnetic moment without external dopants. Detailed Mulliken charge analysis reveals that nitrogen atoms consistently act as electron acceptors, establishing polar bonds that influence the electronic and spintronic properties of these nanostructures. This unique combination of bandgap tuning, magnetic moment, and polarization direction provides promising prospects for nanoscale applications in spintronics and memory devices.</p>

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Electronic and Magnetic Properties of Armchair and Zigzag Nanoribbons of Transition Metal Nitrides: A DFT Study

  • 期刊论文

  • 发表日期：

    2025年7月24日

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  • Swagat Kumar Nanda,
  • Ashish Tiwari,
  • Virender Singh,
  • Mohan L. Verma,
  • Neeraj K. Verma,
  • K. H. Mahmoud

摘要

This study investigates the magnetic and spintronic properties of armchair (ANRs) and zigzag (ZNRs) nanoribbons of group-IV transition metal nitrides (MN, where M = Ti, Zr, Hf) through density functional theory (DFT) calculations. While bulk MN structures exhibit metallic character and lack magnetic properties, converting them into nanoribbon configurations induces significant bandgap openings and distinct magnetic behavior. Both ANRs and ZNRs demonstrate n-type semiconducting characteristics with indirect bandgaps, where ANRs display enhanced magnetic moments compared to ZNRs. Magnetic analysis indicates ferrimagnetic behavior, attributable to polarization between metal d-orbitals and nitrogen p-orbitals, resulting in a net magnetic moment without external dopants. Detailed Mulliken charge analysis reveals that nitrogen atoms consistently act as electron acceptors, establishing polar bonds that influence the electronic and spintronic properties of these nanostructures. This unique combination of bandgap tuning, magnetic moment, and polarization direction provides promising prospects for nanoscale applications in spintronics and memory devices.