Abstract

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

Original languageEnglish (US)
Article number032402
JournalApplied Physics Letters
Volume107
Issue number3
DOIs
StatePublished - Jul 20 2015

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ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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