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

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronics. 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 CdTiO3─a diamagnetic 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.

Details

Original languageEnglish
Pages (from-to)3874-3881
Number of pages8
JournalNano letters
Volume24
Issue number13
Early online date6 Mar 2024
Publication statusPublished - 3 Apr 2024
Peer-reviewedYes

External IDs

PubMed 38446590
ORCID /0000-0003-1626-4644/work/173055927

Keywords

Keywords

  • 2D materials, computational materials science, data-driven research, high-throughput computing, magnetism, non-van der Waals compounds, passivation

Library keywords