Ferromagnetism in Transitional Metal-Doped MoS2 Monolayer

Abstract

Manipulating electronic and magnetic properties of two-dimensional (2D) transitional-metal dichalcogenides (TMDs) MX2 by doping has raised a lot of attention recently. By performing the first-principles calculations, we have investigated the structural, electronic, and magnetic properties of transitional metal (TM)-doped MoS2 at low and high impurity concentrations. Our calculation result indicates that the five elements of V-, Mn-, Fe-, Co-, and Cu-doped monolayer MoS2 at low impurity concentration all give rise to the good diluted magnetic semiconductors. By studying various configurations with different TM-TM separations, we found that the impurity atoms prefer to stay together in the nearest neighboring (NN) configuration, in which the doped TM atoms are FM coupling except for Fe doping at 12 % concentration. For V, Mn, and Fe doping, the total magnetic moment is smaller than the local magnetic moment of the dopants because the induced spins on the nearby host atoms are antiparallel to that of the doped atoms. In contrast, Co and Cu doping both give the higher total magnetic moment. Especially, Cu doping induces strong ferromagnetism relative to the local spins. However, the atomic structures of Co- and Cu-doped MoS2 deviate from the original prismatic configuration, and the magnetic moments of the doped systems decrease at 12 % impurity concentration although both elements give higher magnetic moments at 8 % impurity concentration. Our calculations indicate that V and Mn are promising candidates for engineering and manipulating the magnetism of the 2D TMDs.Electronic supplementary materialThe online version of this article (doi:10.1186/s11671-016-1376-y) contains supplementary material, which is available to authorized users.

Prospects of spintronics based on 2D materials

“…Direct adsorption of metal atoms on the surfaces of TMDs and other 2D materials would in general face the same problem as graphene. Due to inertness of the surfaces, metal dopants may cluster together . However, compared to graphene, there are more possible adsorption sites on 2D materials such as TMDs and phosphorene (see Figure ).…”

“…Similar to graphene, vacancies and other point defects in 2D materials can anchor metals on their surfaces and reduce the diffusivity and formation of metal clusters . Magnetic properties of TM‐doped MoS 2 have been investigated in many first‐principles studies which consistently predicted that Mn‐, Fe‐, and Co‐doped MoS 2 are magnetic . A comprehensive first‐principles study of TM‐doped MoS 2 was carried out by Cheng et al In addition to the above TM atoms, they found that Zn‐, Cd‐, and Hg‐doped monolayer MoS 2 are magnetic, while for the other dopants in the VIIB to IIB groups magnetism is suppressed by Jahn‐Teller distortions.…”

“…More recently, Fan et al investigated magnetic properties of monolayer MoS 2 doped with V, Mn, Fe, Co, and Cu, respectively. Their first‐principles calculations predict all of them give rise to good 2D DMS at low impurity concentration . Through further analysis on metal–metal interaction, atomic structures, and magnetic configurations, they concluded that V and Mn are promising candidates for engineering and manipulating the magnetism of the 2D TMDs.…”

Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS2

“…In contrast, inducing spin polarization by impurity doping in non‐magnetic semiconducting materials has proven to be an effective method as compared to the other methods such as morphology fabrications, external strains, and adsorption . For example, it has been found that the transition‐metal doping of Cr, Mn, Fe, Co, Cr, Zn, Cd, Hg can effectively induce magnetic ground states in MoS 2 and WS 2 . These investigations have realized that doping significantly alters the electronic and magnetic properties to extend the applications of 2D materials.…”

3d transition metal doping-induced electronic structures and magnetism in 1T-HfSe2 monolayers

“…[23][24][25][26][27][28][29][30][31][32][33][34][35] Zhou et al conrmed that Mn, Fe, Co, Ni, Cu and Zn substitutions can induce magnetism in the MoS 2 sheet using the rst principles calculation. 30 Li et al provided experimentally that Co atoms mainly distribute at the edge of MoS 2 nanosheets, forms hexagonal lm, and exhibit halfmetallic behavior.…”