posted on 2024-01-18, 11:03authored bySabyasachi Tiwari, Maarten Van de Put, Bart Sorée, Christopher Hinkle, William G. Vandenberghe
Using
Hubbard-U-corrected density functional theory calculations,
lattice Monte Carlo simulations, 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 dopant, substituting the tungsten (W)
atom in WSe2. Specifically, we determine the strength of
the exchange interaction in 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.