Direct Exchange in Ultra‐Thin Ferromagnetic Janus MXenes

Author:

Yan Xuanhui1,Zheng Jiming2ORCID,Zhao Xi13,Zhao Puju1,Guo Ping1,Jiang Zhenyi4

Affiliation:

1. School of Physics Northwest University Xi'an 710069 China

2. National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base Institute of Photonics & Photon‐Technology Northwest University Xi'an 710069 China

3. Northwest Institute for Nonferrous Metal Research Xi'an 710016 China

4. Institute of Modern Physics Northwest University Xi'an 710069 China

Abstract

The development of spintronic devices urgently requires ultra‐thin two‐dimensional (2D) ferromagnetic materials with high Curie temperature (Tc), TC however, there are few natural intrinsic ferromagnetic 2D materials. The successful synthesis of Janus monolayer MoSSe in experiments provides a new approach for designing new 2D materials. By replacing transition metal carbides with two different transition metal atoms, we have designed over 70 Janus MXence materials and determined that 30+ materials have ferromagnetic ground states, of which three have robust ferromagnetism through density functional theory analysis. The ferromagnetic coupling in such materials mainly originates from the direct exchange of d‐orbitals between transition metal atoms in different layers. Further, using K‐nearest neighbours (KNN) machine learning (ML) method, six out of the remaining 360 Janus MXence systems were screened for ferromagnetism, with one system exhibiting strong ferromagnetism. This work provides an alternative and convenient method for developing ultra‐thin 2D magnetic materials for next generation spintronic device applications.

Funder

National Natural Science Foundation of China

Publisher

Wiley

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