Magnetism of Ta dichalcogenide monolayers tuned by strain and hydrogenation

Authors

Priyanka Manchanda, University of Nebraska-LincolnFollow
Vinit Sharma, University of Connecticut - Storrs
Hongbin Yu, Arizona State University
David J. Sellmyer, University of Nebraska-LincolnFollow
Ralph A. Skomski, University of Nebraska-LincolnFollow

Document Type

Article

Date of this Version

2015

Citation

APPLIED PHYSICS LETTERS 107, 032402 (2015)

Abstract

The effects of strain and hydrogenation on the electronic, magnetic, and optical properties of monolayers of Ta based dichalcogenides (T_aX₂; X=S, Se, and Te) are investigated using densityfunctional 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 T_aX₂ 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