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

Abstract

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