Tunable electronic and magnetic properties in 1 T-VSe2 monolayer on BiFeO3(0001) ferroelectric substrate

Abstract

In present work, we perform first-principles calculations about the interface coupling between ferromagnetic 1 T-VSe2 monolayer and ferroelectric BiFeO3(0001) substrate, as well as the influence of ferroelectric polarization reversal on the electronic and magnetic properties in the 1 T-VSe2 monolayer. We find that the interfacial charge transfer of 1013 –1014e/cm2 order of magnitude in the 1 T-VSe2/BiFeO3(0001) heterostructure causes remarkable change in electron occupation of the V 3d orbitals, which leads to very distinct electronic and magnetic properties in the 1 T-VSe2 monolayer with respect to its free-standing form. Furthermore, our results predict that the electronic and magnetic properties of the 1 T-VSe2 monolayer can be significantly modulated by polarization reversal of the ferroelectric substrate. The large magnetoelectric coupling coefficient accessing 10-10 G⋅cm2/V order of magnitude implies that the 1 T-VSe2/BiFeO3(0001) hybrid system is an novel type of composite multiferroics and provides exciting prospects in new frontiers of spintronic devices.