Abstract

We perform first principle density functional theory calculations to predict the substrate induced electronic phase transitions of CrI_{3} based 2-D heterostructures. We adsorb graphene and MoS_{2} on novel 2-D ferromagnetic semiconductor—CrI_{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} is adsorbed on CrI_{3}, the spin dependent band gap which is a characteristic of CrI_{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}. Adsorption of graphene on CrI_{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}. 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.

Highlights

  • Magnetism in two dimensions has been a fulcrum for many t­heoretical[1,2,3], experimental and technological ­studies[4,5] in the recent past

  • We have studied the spin-dependent electronic and magnetic properties of graphene and MoS2 adsorbed on monolayer CrI3

  • We find that when MoS2 is adsorbed on CrI3, the resulting heterostructure behaves like a ferromagnetic semiconductor with a significantly reduced spin-independent, indirect bandgap of 0.53 eV

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Summary

Introduction

Magnetism in two dimensions has been a fulcrum for many t­heoretical[1,2,3], experimental and technological ­studies[4,5] in the recent past. The study of the interfacial electronic and magnetic properties of graphene and MoS2 adsorbed on CrI3 offers the potential to design novel 2-D magnetic storage ­devices[24]. Multi-layered heterostructures such as monolayer WSe2 and bi/trilayer CrI3 showed layer-resolved magnetic proximity effects, where the field of proximity exchange is highly sensitive to the entire layered magnetic ­structure[47] Despite these exceptional applications, there are several realistic challenges in magneto-electronic devices, when designing spin-transfer torque magneto-resistive random-access memory. These include 2-D magnetism at room temperature, non-volatility and low power switching Despite these challenges, 2-D heterostructure based magnetic memories are being researched extensively since 2017 as they offer better electronic control, perpendicular Ising anisotropy and efficient spin-torque magnetisation switching. We present our results and discuss them in the subsequent sections followed by the conclusion

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