Substrate induced electronic phase transitions of CrI $$_{3}$$ 3 based van der Waals heterostructures

Abstract

Abstract We perform first principle density functional theory calculations to predict the substrate induced electronic phase transitions of CrI $$_{3}$$ 3 based 2-D heterostructures. We adsorb graphene and MoS $$_{2}$$ 2 on novel 2-D ferromagnetic semiconductor—CrI $$_{3}$$ 3 and investigate the electronic and magnetic properties of these heterostructures with and without spin orbit coupling (SOC). We find that when strained MoS $$_{2}$$ 2 is adsorbed on CrI $$_{3}$$ 3 , the spin dependent band gap which is a characteristic of CrI $$_{3}$$ 3 , ceases to remain. The bandgap of the heterostructure reduces drastically ( $$\sim$$ ∼ 70%) and the heterostructure shows an indirect, spin-independent bandgap of $$\sim$$ ∼ 0.5 eV. The heterostructure remains magnetic (with and without SOC) with the magnetic moment localized primarily on CrI $$_{3}$$ 3 . Adsorption of graphene on CrI $$_{3}$$ 3 induces an electronic phase transition of the subsequent heterostructure to a ferromagnetic metal in both the spin configurations with magnetic moment localized on CrI $$_{3}$$ 3 . The SOC induced interaction opens a bandgap of $$\sim$$ ∼ 30 meV in the Dirac cone of graphene, which allows us to visualize Chern insulating states without reducing van der Waals gap.