Abstract
This work systematically studied the structure, magnetic and electronic properties of the MXene materials Nd2N and Nd2NT2 (T = OH, O, S, F, Cl, and Br) via first-principles calculations based on density functional theory. Results showed that Nd2NT2 (T = OH, O, S, F, Cl, and Br) have half-metallic characteristics whose half-metallic band gap width is higher than 1.70 eV. Its working function ranges from 1.83 to 6.50 eV. The effects of strain on its magnetic and electronic structures were evaluated. Results showed that the structure of Nd2NT2 (T = OH, O, S, and Br) transitions from a ferromagnetic half-metallic semiconductor to a ferromagnetic metallic and ferromagnetic semiconductor under different strains. By contrast, the structures of Nd2NF2 and Nd2NS2 were observed to transition from a half-metallic semiconductor to a ferromagnetic metallic semiconductor under different strains. Calculations of the electronic properties of different proportions of the surface functional groups of Nd2NT x (T = OH, O, and F; x = 0.5, 1(I, II), and 1.5) revealed that Nd2NO1.5 has the characteristics of semiconductors, whereas Nd2NO(II) possesses the characteristics of half-metallic semiconductors. The other structures were observed to exhibit the characteristics of metallic semiconductors. Prediction of Nd2NT2 (T = OH, O, S, F, Cl, and Br) increases the types of lanthanide MXene materials. They are appropriate candidate materials for preparing spintronic devices.
Highlights
As candidate materials for preparing spintronic devices with a high-density, a high read/write speed, and an ultra-small volume, two-dimensional ferromagnetic half-metallic materials are the key to the development of spintronic devices (Wolf et al, 2001; Hu et al, 2014; Kent and Worledge, 2015; Wang et al, 2021a)
This study provides theoretical guidance and direction to the preparation of related spintronic devices
Owing to the effects of surface functional groups on the electronic properties of Nd2NT2 (T = OH, O, S, F, Cl, and Br), it exhibits the characteristics of a half-metal, and its band gap width is higher than 1.70 eV
Summary
As candidate materials for preparing spintronic devices with a high-density, a high read/write speed, and an ultra-small volume, two-dimensional ferromagnetic half-metallic materials are the key to the development of spintronic devices (Wolf et al, 2001; Hu et al, 2014; Kent and Worledge, 2015; Wang et al, 2021a). Ferromagnetic half-metallic materials have 100% spin polarization. They have metallic properties at the Fermi level. In another spin state, they exhibit semiconductor or insulator properties at the Fermi level. Graphene is a semiconductor with a zero band gap, a feature limits its application in magnetic equipment (Novoselov et al, 2004; Geim and Novoselov, 2007). Graphene can be applied to spintronic devices by improving graphene
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