Magnetism of Ta Dichalcogenide Monolayers Tuned by Strain and Hydrogenation

Abstract

The effects of strain and hydrogenation on the electronic and magnetic properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, Te) are investigated using density-functional theo-ry. We predict a complex scenario of strain-dependent magnetic phase transitions involving par-amagnetic, ferromagnetic, and modulated antiferromagnetic states. Covering one of the two chalcogenide surfaces with hydrogen switches the antiferromagnetic/nonmagnetic TaX2 mono-layers to a semiconductor. Our research opens new pathways towards the manipulation of mag-netic properties for future optoelectronics and spintronics applications.