Ab initio study of highly tunable charge transfer in β−RuCl3 /graphene heterostructures

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 β−RuCl3 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 β−RuCl3/graphene heterostructures and provide a comparison with the work function analysis of the related honeycomb family members α−RuX3 (X = Cl,Br,I). We find that proximity of the two layers leads to a hole-doped graphene and electron-doped RuX3 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 β−RuCl3 strongly drops away from the chain making such heterostructures suitable candidates for sharp interfacial junctions in graphene-based devices. Published by the American Physical Society 2024