TY - JOUR
T1 - Magnetization in CNT induced by nitrogen doping and enhanced by transversal electric field application
AU - Kumar, Narender
AU - Saleh, Na’il
AU - Tit, Nacir
N1 - Funding Information:
The authors are indebted to Dr. Tomas Fowler for his critical reading of the manuscript. One of us (NK) is indebted to Prof. N. Saleh for the sponsorship through the National Water Energy Center (NWEC) at the UAE University (Grant # 12R025). Furthermore, NT is indebted to the NWEC for the financial support (Grants: 31R145 and 31R216).
Funding Information:
The authors are indebted to Dr. Tomas Fowler for his critical reading of the manuscript. One of us (NK) is indebted to Prof. N. Saleh for the sponsorship through the National Water Energy Center (NWEC) at the UAE University (Grant # 12R025). Furthermore, NT is indebted to the NWEC for the financial support (Grants: 31R145 and 31R216).
Funding Information:
The authors declare no competing interests. The project was sponsored by the National Water and Energy Center at the UAE University (Grants # 12R025, 31R145 and 31R216).
Publisher Copyright:
© 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2022/5
Y1 - 2022/5
N2 - Density-functional theory (DFT) is employed to study the induced magnetization in nitrogen-doped arm-chair carbon nanotubes (ACNT:N) and assess the effect of application of electric field. Three fashions of dopants’ distributions were considered: (i) N-dopant atoms in a sequence of a chain along the ACNT; (ii) N-dopant atoms in alternating position with carbon atoms in a chain along the ACNT; and (iii) N-dopant atoms randomly distributed on the surface of ACNT. The results show that: (a) In absence of electric field, pristine and randomly N-doped ACNTs are paramagnetic. (b) Ferromagnetism/anti-ferromagnetism can be achieved when N-dopant atoms are close like in (sequenced or alternating) chain with number of N-dopant atoms odd/even, respectively. (c) Critical transversal electric field Fc ≅ 2 V/Å is needed for bandgap ionization of zigzag CNT (ZCNT) and found to be in excellent agreement with the experimental data. (d) Stronger transversal electric fields, F ≥ 4 V/Å, would be able to induce magnetization in ACNT:N. Assuming z-direction to be along the ACNT axle, then N-atom’s Pz orbital would contribute to σ-bonding whose energies are far deeper away from Fermi energy; so Mz = 0, and M→ = Mxi^ + Myj^ would always be radical to ACNT:N. The strong transversal field has the ability to tune the contributions of the π-bond electrons into building up the magnetization causing ferromagnetism and anti-ferromagnetism. Our results are benchmarked to the experimental data and theoretical results available in the literature. The relevance of our work to spintronic and gas-sensing devices is further discussed. Graphical abstract: [Figure not available: see fulltext.]
AB - Density-functional theory (DFT) is employed to study the induced magnetization in nitrogen-doped arm-chair carbon nanotubes (ACNT:N) and assess the effect of application of electric field. Three fashions of dopants’ distributions were considered: (i) N-dopant atoms in a sequence of a chain along the ACNT; (ii) N-dopant atoms in alternating position with carbon atoms in a chain along the ACNT; and (iii) N-dopant atoms randomly distributed on the surface of ACNT. The results show that: (a) In absence of electric field, pristine and randomly N-doped ACNTs are paramagnetic. (b) Ferromagnetism/anti-ferromagnetism can be achieved when N-dopant atoms are close like in (sequenced or alternating) chain with number of N-dopant atoms odd/even, respectively. (c) Critical transversal electric field Fc ≅ 2 V/Å is needed for bandgap ionization of zigzag CNT (ZCNT) and found to be in excellent agreement with the experimental data. (d) Stronger transversal electric fields, F ≥ 4 V/Å, would be able to induce magnetization in ACNT:N. Assuming z-direction to be along the ACNT axle, then N-atom’s Pz orbital would contribute to σ-bonding whose energies are far deeper away from Fermi energy; so Mz = 0, and M→ = Mxi^ + Myj^ would always be radical to ACNT:N. The strong transversal field has the ability to tune the contributions of the π-bond electrons into building up the magnetization causing ferromagnetism and anti-ferromagnetism. Our results are benchmarked to the experimental data and theoretical results available in the literature. The relevance of our work to spintronic and gas-sensing devices is further discussed. Graphical abstract: [Figure not available: see fulltext.]
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U2 - 10.1007/s10853-022-07133-8
DO - 10.1007/s10853-022-07133-8
M3 - Article
AN - SCOPUS:85129590517
SN - 0022-2461
VL - 57
SP - 9277
EP - 9298
JO - Journal of Materials Science
JF - Journal of Materials Science
IS - 20
ER -