title: Rational Design of Two-Dimensional Metallic and Semiconducting Spintronic Materials Based on Ordered Double-Transition-Metal MXenes.
abstract: Two-dimensional (2D) materials that display robust ferromagnetism have been pursued intensively for nanoscale spintronic applications, but suitable candidates have not been identified. Here we present theoretical predictions on the design of ordered double-transition-metal MXene structures to achieve such a goal. On the basis of the analysis of electron filling in transition-metal cations and first-principles simulations, we demonstrate robust ferromagnetism in Ti2MnC2Txmonolayers regardless of the surface terminations (T = O, OH, and F), as well as in Hf2MnC2O2and Hf2VC2O2monolayers. The high magnetic moments (3-4 μB/unit cell) and high Curie temperatures (495-1133 K) of these MXenes are superior to those of existing 2D ferromagnetic materials. Furthermore, semimetal-to-semiconductor and ferromagnetic-to-antiferromagnetic phase transitions are predicted to occur in these materials in the presence of small or moderate tensile in-plane strains (0-3%), which can be externally applied mechanically or internally induced by the choice of transition metals.
authors.affiliation: Department of Materials Science and Engineering, University of Pennsylvania , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Liang
authors.identifier: http://orcid.org/0000-0002-3916-1720
authors.initials: L
authors.lastname: Dong
authors.affiliation: Department of Materials Science and Engineering, University of Pennsylvania , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Hemant
authors.identifier: http://orcid.org/0000-0003-4339-5711
authors.initials: H
authors.lastname: Kumar
authors.affiliation: Department of Materials Science & Engineering and A.J. Drexel Nanomaterials Institute, Drexel University , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Babak
authors.initials: B
authors.lastname: Anasori
authors.affiliation: Department of Materials Science & Engineering and A.J. Drexel Nanomaterials Institute, Drexel University , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Yury
authors.identifier: http://orcid.org/0000-0001-9423-4032
authors.initials: Y
authors.lastname: Gogotsi
authors.affiliation: Department of Materials Science and Engineering, University of Pennsylvania , Philadelphia, Pennsylvania 19104, United States.
authors.forename: Vivek B
authors.initials: VB
authors.lastname: Shenoy