Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3

Abstract

Two dimensional (2D) magnetic semiconductor CrI3 and Cr2Ge2Te6 have attracted great concern in the past five years. However, their low stability and low Curie temperatures greatly limit their application in spintronic devices. Here, we report the doping effects of 3d transition metal on the electronic and magnetic properties of monolayer RhI3, a newly synthesized 2D semiconductor with excellent structural stability. Our first-principles calculations show that the 3d transition metal atoms can significantly change the electronic structures of monolayer RhI3. For example, Sc- and Co-doped monolayers are non-magnetic semiconductors, Ni-doped monolayer is half metallicity, and Ti-, V-, Cr-, Mn-, Fe-, Cu-, and Zn-doped monolayers are magnetic semiconductors. These differences can be understood from the energy splitting induced by crystal field theory and the strong correlation effect between 3d electrons. Our work proposes that the 3d transition metal atoms doped RhI3 are novel dilute magnetic semiconductors.