Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation

Abstract

Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of 2D non-van der Waals materials upon hydrogen passivation. The magnetic configurations are tuned to states with flipped and enhanced moments. For 2D CdTiO${}_3$ - a nonmagnetic compound in the pristine case - we observe an onset of ferromagnetism upon hydrogenation. Further investigation of the magnetization density of the pristine and passivated systems provides a detailed analysis of modified local spin symmetries and the emergence of ferromagnetism. Our results indicate that selective surface passivation is a powerful tool for tailoring magnetic properties of nanomaterials such as non-vdW 2D compounds.

arXiv comment12 pages, 10 figures

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• Non-van der Waals Heterostructures
• High-Throughput Prediction of Exfoliable Non-van der Waals Materials from a Universal Potential