Electronic structure and magnetism of pristine, defected, and strained $\mathrm{Ti_2N}$ $\mathrm{MX}$ene

Limbu, Yogendra; Kaphle, Gopi Chandra; Karn, Alok Lal; Shah, Niraj Kumar; Paudyal, Hari; Paudyal, Durga

doi:10.1016/j.jmmm.2022.169895

Title: Electronic structure and magnetism of pristine, defected, and strained $$\mathrm{Ti_2N}$$ $$\mathrm{MX}$$ene

Journal Article · Tue Sep 06 00:00:00 EDT 2022 · Journal of Magnetism and Magnetic Materials

DOI:https://doi.org/10.1016/j.jmmm.2022.169895· OSTI ID:1889445

^[1];

^[1]; Karn, Alok Lal ^[1];

^[1];

^[2];

^[3]

Tribhuvan University, Kirtipur (Nepal)
State University of New York (SUNY), Binghamton, NY (United States)
Ames Lab., Ames, IA (United States); Iowa State University, Ames, IA (United States)

Here, from first principles electronic structure calculations, we unravel the evolution of structural, electronic, and magnetic properties of pristine, defected, and strained titanium nitride MXene with different functional groups (-F, -O, -H, and -OH). The formation and cohesive energies reveal their chemical stability. The dynamical stability of Ti₂N mono-layer is also confirmed by phonon calculations. The MAX phase and defect free functionalized MXenes are metallic except for oxygen terminated (Ti₂NO₂) one which is 100% spin polarized half-metallic ferromagnet. The spin–orbit coupling significantly influences the bare MXene (Ti₂N) to exhibit Dirac topology and band inversion near the high symmetry directions. The strain effect sways the Fermi level thereby shifting it towards lower energy state under compression and towards higher energy state under tensile strain in Ti₂NH₂. The Ti₂NO₂ exhibits exotic electronic structure not only in pristine but also in strained and defected structures. Its half-metallic nature changes to semi-metallic under 1% compression and it is completely destroyed under 2% compression. In single vacancy defect, its band structure remarkably transforms from half-metallic to semi-conducting with large band gap in 12.5% Ti, weakly semi-conducting in 5.5% Ti, and semi-metallic in 12.5% O. The 25% N defect changes its half-metallic characteristic to metallic. Further, the 12.5% Co substitution preserves its half-metallic character, whereas Mn substitution allows it to convert half-metallic characteristic into weak semi-metallic characteristic preserving ferromagnetism. However, Cr substitution converts half-metallic ferromagnetic state to half-metallic anti-ferromagnetic state. The understanding made here on collective structural stability, and electronic band structure, and magnetic phenomena in novel 2D Ti₂N derived MXenes open up their possibility in designing them for synthesis.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; UGC Nepal

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1889445

Alternate ID(s):: OSTI ID: 1924223; OSTI ID: 1962950

Report Number(s):: IS-J-10,895; IS-J 10,983

Journal Information:: Journal of Magnetism and Magnetic Materials, Vol. 563; ISSN 0304-8853

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Electronic structure and magnetism of pristine, defected, and strained $$\mathrm{Ti_2N}$$ $$\mathrm{MX}$$ene

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