Ab initio study of electronic and magnetic properties in Ni-doped WS2 monolayer

Abstract

The magnetic properties of Ni-doped WS2 monolayer are investigated using first-principles method. The results indicate that both one-Ni-doped and the nearest two-Ni-doped systems are magnetic. The p-d hybridization between the Ni atom and its neighboring S atoms results in the ferromagnetic interaction of the Ni-doped WS2 monolayer. The antiferromagnetic coupling is observed with increasing Ni-Ni distance which can be explained by two-impurity Haldane-Anderson model using quantum Monte Carlo method. Our studies show that the nearest two Ni-doped WS2 monolayers to be candidates for two-dimensional transition-metal nanosheets. Moreover, we discussed the differences in the formation energy between W-rich and S-rich conditions. Our results also predict that it would be easier to incorporate Ni atoms into a S-rich WS2 monolayer in the experiment.

Enhanced optical, magnetic and hydrogen evolution reaction properties of Mo1−xNixS2 nanoflakes

“…The observed ferromagnetic coupling in Mo 1Àx Ni x S 2 can be explained in terms of the Zener's p-d hybridization mechanism for FM in dilute magnetic semiconductors. 47 At low Ni substitution levels, the neighboring S atoms are spin-polarized, and the strong p-d hybridization between the Ni atom with its neighbouring S atoms results in a strong FM coupling between them. At high Ni concentrations, a decrease in the grain size is also noticed, which also represents a decrease in layer number in the case of MoS 2 , thus contributing to the variation in magnetization.…”

“…Hence, it is clear that the manifestation of surface effects plays a signicant role in the magnetization of MoS 2 nanoakes. 47 The performance of the as-synthesized Mo 1Àx Ni x S 2 samples was further thoroughly investigated in the electrocatalytic hydrogen evolution reaction (HER). Fig.…”

Defect‐Engineered Magnetic Field Dependent Optoelectronics of Vanadium Doped Tungsten Diselenide Monolayers

“…Monolayer semiconducting transition metal dichalcogenides (TMDCs) of group IV transition metals, such as MoS 2 , WS 2 , and WSe 2 , exhibit direct band gaps in the visible range and a weak dielectric screening, with the latter significantly Calculations for TMDC monolayers, such as MoS 2 and WS 2 , suggest that doping with manganese, nickel, niobium, tantalum or vanadium can induce ferromagnetic order with Curie temperatures up to 170 K. [8,15,16] Among different host materials, monolayer WSe 2 is deemed especially suitable due to its good ambipolar gate tunability and larger spin-orbit splitting compared to the Mo-based TMDCs, which can be beneficial for stabilizing the magnetic order. [13,[17][18][19][20][21] Furthermore, (doped) WSe 2 bulk crystals can be grown at low defect densities, enabling proof-of-concept devices, but also high quality wafer-scale monolayers can be grown by metal organic chemical vapor deposition (CVD), ensuring scalability and applicability.…”

Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles

“…Experimentally, it is possible to synthesize TM-on 2D materials using pulsed laser deposition [16] and defect-assisted doping by electron beam irradiation [17,18,19]. Both experiments and modeling works have showed that the adsorption of TM atom on 2D materials can induce magnetism [20,21,22,23,24,25,26] and depending on the nature of the TM atom, different magnetic behaviors were found. MoS 2 monolayer exhibits a magnetic behavior upon the adsorption of Cr and Co while no magnetic behaviour has been recorded in the case of Ni-adsorbed MoS 2 [27].…”