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

Kun Yang; Shuning Ren; Haishen Huang; Bo Wu; Guangxian Shen; Tingyan Zhou; Xiaoying Liu

doi:10.3389/fchem.2021.832449

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

Front Chem. 2022 Feb 10:9:832449. doi: 10.3389/fchem.2021.832449. eCollection 2021.

Authors

Kun Yang^{1

2}, Shuning Ren², Haishen Huang¹, Bo Wu¹, Guangxian Shen², Tingyan Zhou¹, Xiaoying Liu³

Affiliations

¹ School of Physics and Electronic Science, Zunyi Normal University, Zunyi, China.
² School of Physics and Electronic Science, Guizhou Normal University, Guiyang, China.
³ College of Teacher Education, Hainan Normal University, Haikou, China.

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 Nd₂NO_1.5 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.

Keywords: Lanthanum series; MXene; half-metallic characteristics; spin polarization; two-dimensional.