$\textit{Ab initio}$ study of highly tunable charge transfer in $\beta$-RuCl$_3$/graphene heterostructures

TL;DR

This study uses first principles calculations to explore how charge transfer in $eta$-RuCl$_3$/graphene heterostructures can be tuned by layer distance and strain, revealing potential for sharp interfacial junctions in devices.

Contribution

It provides detailed computational analysis of charge transfer and electronic structure in $eta$-RuCl$_3$/graphene heterostructures, highlighting tunability via interlayer distance and strain effects.

Findings

Proximity causes hole doping in graphene and electron doping in RuCl$_3$

Charge transfer depends on layer separation and strain

Charge accumulation varies spatially within $eta$-RuCl$_3$

Abstract

Heterostructures of graphene in proximity to magnetic insulators open the possibility to investigate exotic states emerging from the interplay of magnetism, strain and charge transfer between the layers. Recent reports on the growth of self-integrated atomic wires of $\beta$-RuCl$_3$ on graphite suggest these materials as versatile candidates to investigate these effects. Here we present detailed first principles calculations on the charge transfer and electronic structure of $\beta$-RuCl$_3$/heterostructures and provide a comparison with the work function analysis of the related honeycomb family members $\alpha$-RuX$_3$ (X = Cl,Br,I). We find that proximity of the two layers leads to a hole-doped graphene and electron-doped RuX$_3$ in all cases, which is sensitively dependent on the distance between the two layers. Furthermore, strain effects due to lattice mismatch control the magnetization which itself has a strong effect on the charge transfer. Charge accumulation in $\beta$-RuCl$_3$ strongly drops away from the chain making such heterostructures suitable candidates for sharp interfacial junctions in graphene-based devices.