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

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