Regensburg 2019 – scientific programme

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DS: Fachverband Dünne Schichten

DS 3: Layer Properties: Electronic, Optical and Mechanical Properties

DS 3.10: Talk

Monday, April 1, 2019, 12:00–12:15, H39

High throughput investigation on the magnetic and electronic properties of out-of-plane ordered MXene — •Xinru Li and Hongbin Zhang — Institute of Materials Science, TU Darmstadt, 64287 Darmstadt, Germany

Two-dimensional (2D) MXene systems which can be obtained by etching MAX phases are considered as a breakthrough in synthesizing 2D functional materials. In this work, based on our previous high throughput screening of 14 Al-based MAXs out of 1080 MAX systems, we investigated 80 corresponding MXenes with ordered out-of-plane TM substitutions (o-MXene) in an extensive way. The magnetic ground states were determined by considering ferromagnetic (FM), one collinear antiferromagnetic (cAFM), and one noncollinear antiferromagnetic (nocAFM) orderings. It is observed that 25 out of 41 cases are with the FM ground states, 9 out of 41 cases are cAFM, while the rest are with intriguing nocAFM configurations. Furthermore, for the nocAFM o-MXenes, it is observed that the in-plane magnetization direction can induce significant changes on the electronic properties.