Xuanhui Yan, Jiming Zheng, Xi Zhao, Puju Zhao, Ping Guo, Zhenyi Jiang

Direct Exchange in Ultra‐Thin Ferromagnetic Janus MXenes

  • Condensed Matter Physics
  • General Materials Science
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The development of spintronic devices urgently requires ultra‐thin two‐dimensional(2D) ferromagnetic materials with high Curie temperature(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 3 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 KNN machine learning method, 6 out of the remaining 360 Janus MXence systems were screened for ferromagnetism, with 1 system exhibiting strong ferromagnetism. Our work provides an alternative and convenient method for developing ultra‐thin 2D magnetic materials for next generation spintronic device applications.TOC: We combined first principles calculations with machine learning and discovered 30+ ferromagnetic materials among 400+ double transition metal Janus MXenes materials. The Curie temperature of CrWC and TiNiC exceeds room temperature. The ferromagnetism in these materials mainly comes from direct exchange between the d orbitals of different transition metal atoms.This article is protected by copyright. All rights reserved.

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