Conduction band-edge valley splitting in two-dimensional ferroelectric AgBiP(2)S(6) by magnetic doping: towards electron valley-polarized transport

Two-dimensional valleytronic systems, using the valley index of carriers to perform logic operations, serves as the basis of the next-generation information technologies. For efficient use of the valley degree of freedom, the major challenge currently is to lift the valley degeneracy to achieve valley splitting. In this work, using first-principles calculations, we propose that valley splitting can be readily achieved in a ferroelectric AgBiP(2)S(6) monolayer by TM doping (TM = V, Cr, Mn, Fe, Co, and Ni), which is highly feasible in experiments. In sharp contrast to most previous reports of valley-related features in the valence band-edge, the pristine AgBiP(2)S(6) monolayer has a direct band-gap located at K/K′ points of the Brillouin zone and harbors strong coupled spin and valley physics around the conduction band-edge, due to inversion symmetry breaking combined with strong spin–orbit coupling. By TM-doping, the local magnetic moment can be introduced into the system, which can destroy the valley degeneration of the conduction band-edge and induce valley splitting. Especially in a V-doped system, accompanied with a large valley splitting (26.8 meV), there is a serious n-type doping in AgBiP(2)S(6). The efficient electron-doping moves the Fermi level just located between the conduction band minimum of the K/K′ valleys, which is suitable for valley-polarized transport. Moreover, the valley-polarized index can be flipped by applying a small magnetic field to rotate the magnetocrystalline direction. The magnitude of valley splitting relies on the strength of orbital hybridization between the TM-d and Bi-p states and can be tuned continually by applying biaxial strain. Under an in-plane electric field, such valley degeneracy breaking would give rise to the long-sought anomalous valley Hall effect, which is crucial to design a valleytronic device.