Tuning the magnetic and electronic properties of monolayer chromium tritelluride through strain engineering

From first-principles DFT calculations within the GGA+U approach, we investigated the structural, magnetic and electronic properties of a monolayer of CrTe3 with and without applied strain. Without applied strain, we find that CrTe3 is an antiferromagnetic semiconductor with an indirect band-gap of 0.46 eV. Under increasing biaxial strain, we noticed that the antiferromagnetic state turns to ferromagnetic metal and back to an antiferromagnetic semiconductor, with a Neel temperature of 231.50 K for -5% of strain. However, we find that the magnetism is attributed to the super-exchange induced by the ionic interactions between the Cr and Te atoms, and can be enhanced by strain. Finally, our investigations of strain effects on magnetic order and effective masses are promising for the use of CrTe3 single layer in future magnetoelectric applications. Published by Elsevier B.V.