Reduction of Magnetic Interaction Due to Clustering in Doped Transition-Metal Dichalcogenides: A Case Study of Mn, V, Fe-Doped $\rm WSe_2$ (2312.15171v1)

Abstract: Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopants, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in the Fe-, Mn-, and V-doped WSe2~ in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2~becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms.