Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers SnS2 and ZrS2

L Ao; A Pham; H Y Xiao; X T Zu; S Li

doi:10.1039/c6cp02206e

Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d⁰ dichalcogenide single layers SnS₂ and ZrS₂

Phys Chem Chem Phys. 2016 Sep 14;18(36):25151-25160. doi: 10.1039/c6cp02206e.

Authors

L Ao¹, A Pham², H Y Xiao³, X T Zu³, S Li²

Affiliations

¹ School 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. [email protected].
² School of Material Science and Engineering, University of New South Wales, Sydney 2052, Australia. [email protected].
³ School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.

PMID: 27711385
DOI: 10.1039/c6cp02206e

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.