Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers SnS2 and ZrS2. Issue 36 (26th August 2016)

• Record Type: Journal Article
• Authors: Ao, L.; Pham, A.; Xiao, H. Y.; Zu, X. T.; Li, S.
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 36(2016)
• Page Start: 25151
• Page End: 25160
• Publication Date: 2016-08-26
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp02206e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We have systematically investigated the effects of transition-metal (TM) atom (Sc–Zn) doping in 2D d 0 materials SnS2 and ZrS2 via the density functional theory method. Abstract : We have systematically investigated the effects of transition-metal (TM) atom (Sc–Zn) doping in 2D d 0 materials SnS2 and ZrS2 via 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 d 0 nano-electronic devices.