First-Principles Study on the Half-Metallicity of New MXene Materials Nd2NT2 (T = OH, O, S, F, Cl, and Br)

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 Nd2NTx (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.

2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes

“…44 Si et al proposed a new promising material Cr 2 C, which possesses ferromagnetism and intrinsic half-metallicity with tunable magnetic (FM to AFM transition) properties from the calculated electronic properties for possible applications towards spin-electronic devices and this is the first reported half-metallic ferromagnet MXene. 45 Afterwards, several MXenes, Ti 2 C and Ti 2 N, 46 Cr 3 C 2 , 47 Mn 2 CF 2 , 48 Mn 2 NT 2 (T = O, F, OH), 49 Ti 2 NO 2 , 49 TiMn 2 C 2 F 2 , 50 Cr 2 NT 2 (T = O, F, OH), 51,52 Cr 2 CuC 2 , 6 and Nd 2 NT 2 (T = O, S, Cl, OH, F and Br) 53 MXenes, are included in this family.…”

Magnetic and Electric Properties and Their Regulation of the Intrinsic Half‐Metallic Multiferroic Monolayers AV2S4

“…On the other hand, the stability of materials is usually described by its binding energy, such as Ti 2 ZnC 2 , [ 25 ] NiS 2 , [ 26 ] and Nd 2 NOH 2 . [ 27 ] In order to ensure the stability of monolayers AV 2 S 4 , their binding energy was calculated by the formula E c = E t −2 E V −4 E S − E A , where E t represents the energy of the monolayers per unit. E V , E S , and E A delegate the energy of each isolated V, S, and A‐ion, respectively.…”

“…and Nd 2 NOH 2 . [27] In order to ensure the stability of monolayers AV 2 S 4 , their binding energy was calculated by the formula…”

Green Synthesis and Biosafety Assessment of MXene

“…The summary of the as-reported MXene with various compositions is shown in Figure 2. [11,[34][35][36][37][38][39][40] To date, the most widely used MXene in biomedicine are Ti 3 C 2 , Ti 2 C, Ta 4 C 3 , Mo 2 C, and Nb 2 C groups. For example, Ti 3 C 2 , and Ti 2 C-based biomaterials have been used in the field of tissue regeneration, [41,42] and Ta 4 C 3 , Mo 2 C, and Nb 2 C have been explored in the field of cancer therapy.…”