Department of Materials Science and Engineering, University of Pennsylvania , Philadelphia, Pennsylvania 19104, United States.
Department of Materials Science and Engineering and A.J. Drexel Nanomaterials Institute, Drexel University , Philadelphia, Pennsylvania 19104, United States.
ACS Nano. 2017 Aug 22;11(8):7648-7655. doi: 10.1021/acsnano.7b02578. Epub 2017 Jun 7.
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 MNT 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 MnNT with different surface terminations (T = O, OH, and F), as well as in TiNO and CrNO. High magnetic moments (up to 9 μ 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.
具有本征和稳健铁磁性和半金属性的二维材料对于探索纳米尺度自旋电子器件的激动人心的物理和应用具有重要意义，但尚未在实验中实现。在这项研究中，我们基于晶体场理论模型和第一性原理模拟的综合研究，预测了几种显示这些特性的 MNT 氮化物 MXene 结构。我们证明了具有不同表面末端（T = O、OH 和 F）的 MnNT 以及 TiNO 和 CrNO 中存在本征铁磁性。这些 MXenes 的高磁矩（高达每个单元 9 μ）、高居里温度（1877 至 566 K）、稳健的铁磁性和本征半金属输运行为表明它们是自旋电子应用的有前途的候选材料，这应该会激发人们对它们的合成的兴趣。
