Title
Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Source (journal)
Journal of physics : condensed matter. - London
Volume/pages
28(2016) :19 , 6 p.
ISSN
0953-8984
0953-8984
Article Reference
195301
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities.
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