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Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers
1School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China and School of Material Science and Engineering, University of New South Wales, Sydney 2052, Australia. anh.pham@unsw.edu.au.
Abstract:
We have systematically investigated the effects of transition-metal (TM) atom (Sc-Zn) doping in 2D d0 materials SnS2 and ZrS2via the density functional theory method. Our results demonstrate that the conductivity and magnetism of SnS2 and ZrS2 can be engineered to spin-polarize half-metal/metal with appropriate TM dopants. For both materials, nontrivial magnetic interactions can be induced by V/Cr/Mn/Fe/Co doping. Specifically, the various behaviors of the magnetic exchanges in TM-doped SnS2 and ZrS2 are due to the competition between the super-exchange, the double exchange, and the p-d exchange interactions, which are dependent on the dopants' chemistry and spatial positions. Thus, our results give potential guidance for future experiments to create functionalized d0 nano-electronic devices.
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