Large valley-polarized state in single-layer NbX2 (X=S,Se):Theoretical prediction

Exploring two-dimensional valleytronic crystals with large valley-polarized state is of considerable importance due to the promising applications in next-generation information related devices.Here,we show first-principles evidence that single-layer NbX_(2)(X=S,Se)is potentially the long-sought two-dimensional valleytronic crystal.Specifically,the valley-polarized state is found to occur spontaneously in single-layer NbX_(2),without needing any external tuning,which arises from their intrinsic magnetic exchange interaction and inversion asymmetry.Moreover,the strong spin-orbit coupling strength within Nb-d orbitals renders their valley-polarized states being of remarkably large(NbS_(2)∼156 meV/NbSe_(2)∼219 meV),enabling practical utilization of their valley physics accessible.In additional,it is predicted that the valley physics(i.e.,anomalous valley Hall effect)in single-layer NbX_(2) is switchable via applying moderate strain.These findings make single-layer NbX_(2) tantalizing candidates for realizing high-performance and controllable valleytronic devices.