  Two-dimensional intrinsic antiferromagnetic semiconductors are expected to
stand out in the spintronic field. The present work finds the monolayer
T'-MoTeI is intrinsically an antiferromagnetic semiconductor by using
first-principles calculation. Firstly, the dimerized distortion of the Mo atoms
causes T'-MoTeI to have dynamic stability, which is different from the small
imaginary frequency in the phonon spectrum of T-MoTeI. Secondly, T'-MoTeI is an
indirect-bandgap semiconductor with 1.35 eV. Finally, in the systematic study
of strain effects, there are significant changes in the electronic structure as
well as the bandgap, but the antiferromagnetic ground state is not affected.
Monte Carlo simulations predict that the Neel temperature of T'-MoTeI is 95 K.
The results suggest that the monolayer T'-MoTeI can be a potential candidate
for spintronics applications.
