Intrinsic Valley Polarization in Computationally Discovered Two‐Dimensional Ferrovalley Materials: LaI2and PrI2Monolayers

Abstract

AbstractFerrovalley materials with intrinsic valley polarization present a novel space for materials exploration suitable for valleytronic applications. Here, two Ferrovalley materials, LaI2and PrI2monolayers, exhibiting intrinsic valley polarizations of 28 and 35 meV, respectively, mediated by strong magnetic exchange interaction and spin‐orbit coupling are computationally discovered. The unconstrained crystal structure prediction algorithm is used to predict the structures of bulk LaI2and PrI2, which are layered and analogous to the 2H phase of transition metal dichalcogenides. The monolayers have small exfoliation energy (smaller than MoS2) and exhibit dynamical, mechanical, and thermodynamical stability, advocating their experimental realization. Valley polarization under the effect of bi‐axial strain is preserved and can be used to enhance valley splitting. Finally, the anomalous hall properties of both the monolayers under the effect of in‐plane electric field are discussed. Both the materials exhibit significant anomalous Hall conductivity with proper tuning of the Fermi level.