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

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.