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Title: Magnetism of Ta dichalcogenide monolayers tuned by strain and hydrogenation

The effects of strain and hydrogenation on the electronic, magnetic, and optical properties of monolayers of Ta based dichalcogenides (TaX{sub 2}; 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 TaX{sub 2} 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.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States)
  2. Department of Materials Science and Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269 (United States)
  3. School of Electrical, Computer, and Energy Engineering, Arizona State University, Tempe, Arizona 85287 (United States)
Publication Date:
OSTI Identifier:
22486342
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANTIFERROMAGNETISM; DENSITY FUNCTIONAL METHOD; HYDROGEN; HYDROGENATION; OPTICAL PROPERTIES; PARAMAGNETISM; PHASE TRANSFORMATIONS; SEMICONDUCTOR MATERIALS; STRAINS; SURFACES; SWITCHES