DOI: 10.1002/adts.202200925 ISSN:

DFT Study of High‐Curie‐Temperature Ferromagnetism in α‐borophene Nanoribbons for Spintronic Applications

Adeleh Vatankhahan, Tayebeh Movlarooy
  • Multidisciplinary
  • Modeling and Simulation
  • Numerical Analysis
  • Statistics and Probability
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Abstract

The aim is to tune the stability, as well as electronic and magnetic characteristics of zigzag α‐borophene nanoribbons (ZαBNRs) based on density functional theory. For this reason, the bare ZαBNR and its passivated edges by a single nitrogen atom (N‐ZαBNR) and also Mn‐ and Cr‐doped N‐ZαBNR is investigated. The results indicate that the nanoribbon becomes more stable by passivating the edges of the structure. Furthermore, the calculated electronic structures show that the Cr atom can remove the band gap of N‐ZαBNRs and turn it into metal. Besides, it can create magnetic properties in this structure. The Cr‐ and Mn‐doped N‐ZαBNR turn it into magnetic metal and diluted magnetic semiconductors, respectively. The results reveal a high Curie temperature of more than 700K for Cr‐ and Mn‐doped N‐ZαBNRs, indicating maybe good room‐temperature ferromagnetic material for spintronic applications in the future.

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