Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti2N Monolayer MXene Nanosheet

Abstract

Abstract: Two-dimensional MXene nanosheets have attracted much attention due to its large surface area ratio and high electron mobility. The effects of transition metal (Sc, V, Zr) doping on the electromagnetic properties of Ti₂N monolayer MXene nanosheet were studied systematically by first-principles calculation. The results show that the binding energies of all transition-metal-doped systems are negative and the structures are stable. The formation energy of the Ti₂N-Sc system is -2.242 eV, and the structure is easy to form. The magnetic moments of Ti₂N-Sc and Ti₂N-Zr systems increase after doping. In addition, the Ti₂N-Sc system retains a high spin polarization rate of 84.9%, which can be a potential candidate for spintronic applications.

Key words: MXene nanosheet, first-principle, Ti₂N, electromagnetic property, transition metal, doping, spin polarization rate, Ti₂N-Sc

CLC Number:

O737

ZHOU Tingyan, ZHAO Min, YANG Kun, JIA Weihai, HUANG Haishen, WU Bo. Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti₂N Monolayer MXene Nanosheet[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 92-97.

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Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti₂N Monolayer MXene Nanosheet

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