Tunable Magnetism and Transport Properties in Nitride MXenes

Hemant Kumar; Nathan C Frey; Liang Dong; Babak Anasori; Yury Gogotsi; Vivek B Shenoy

doi:10.1021/acsnano.7b02578

Tunable Magnetism and Transport Properties in Nitride MXenes

ACS Nano. 2017 Aug 22;11(8):7648-7655. doi: 10.1021/acsnano.7b02578. Epub 2017 Jun 7.

Authors

Hemant Kumar¹, Nathan C Frey¹, Liang Dong¹, Babak Anasori², Yury Gogotsi², Vivek B Shenoy¹

Affiliations

¹ Department of Materials Science and Engineering, University of Pennsylvania , Philadelphia, Pennsylvania 19104, United States.
² Department of Materials Science and Engineering and A.J. Drexel Nanomaterials Institute, Drexel University , Philadelphia, Pennsylvania 19104, United States.

PMID: 28558192
DOI: 10.1021/acsnano.7b02578

Abstract

Two-dimensional materials with intrinsic and robust ferromagnetism and half-metallicity are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. In this study, we predict several M₂NT_x nitride MXene structures that display these characteristics based on a comprehensive study using a crystal field theory model and first-principles simulations. We demonstrate intrinsic ferromagnetism in Mn₂NT_x with different surface terminations (T = O, OH, and F), as well as in Ti₂NO₂ and Cr₂NO₂. High magnetic moments (up to 9 μ_B per unit cell), high Curie temperatures (1877 to 566 K), robust ferromagnetism, and intrinsic half-metallic transport behavior of these MXenes suggest that they are promising candidates for spintronic applications, which should stimulate interest in their synthesis.

Keywords: 2D materials; DFT; MXenes; ferromagnetism; half-metals; spintronics.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.