Publication

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