Electronic properties of alpha-RuCl3 in proximity to graphene

Abstract

In the pursuit of developing routes to enhance magnetic Kitaev interactions in α − RuCl 3 , as well as probing doping effects, we investigate the electronic properties of α − RuCl 3 in proximity to graphene. We study α − RuCl 3 /graphene heterostructures via ab initio density functional theory calculations, Wannier projection, and nonperturbative exact diagonalization methods. We show that α − RuCl 3 becomes strained when placed on graphene and charge transfer occurs between the two layers, making α − RuCl 3 (graphene) lightly electron doped (hole doped). This gives rise to an insulator-to-metal transition in α − RuCl 3 with the Fermi energy located close to the bottom of the upper Hubbard band of the t 2 g manifold. These results suggest the possibility of realizing metallic and even exotic superconducting states. Moreover, we show that in the strained α − RuCl 3 monolayer the Kitaev interactions are enhanced by more than 50% compared to the unstrained bulk structure. Finally, we discuss scenarios related to transport experiments in α − RuCl 3 /graphene heterostructures.