Tunable polarization properties of charge, spin, and valley in Janus VSiGeZ4 (Z = N, P, As) monolayers

Abstract

Polarization, as an important characterization of the symmetry breaking systems, has attracted tremendous attention in two-dimensional (2D) materials. Due to their significant symmetry breaking, Janus 2D ferrovalley materials provide a desirable platform to investigate the charge, spin, and valley polarization, as well as their coupling effects. Herein, using first-principles calculations, the polarization properties of charge, spin, and valley in Janus VSiGeZ₄ (Z = N, P, and As) monolayers are systematically studied. The mirror symmetry breaking leads to a non-zero dipole moment and surface work function difference, indicating the presence of out-of-plane charge polarization. Magnetic properties calculations demonstrate that VSiGeN₄ is a 2D-XY magnet with a Berezinskii–Kosterlitz–Thouless temperature of 342 K, while VSiGeP₄ and VSiGeAs₄ have an out-of-plane magnetization with a Curie temperature below room temperature. The magnetization can be rotated by applying biaxial strain, allowing manipulation of the spin polarization via nonmagnetic means. The spontaneous valley polarization is predicted to be 46, 49, and 70 meV for VSiGeN₄, VSiGeP₄, and VSiGeAs₄, respectively, whose physical origin can be elucidated by employing the model analysis. In particular, the biaxial strain can induce the valley polarization switching from the valence (conduction) band to conduction (valence) band, but it hardly changes the valley polarization strength. Meanwhile, the valley extremum is transformed from the K′ (K) to K (K′) points. The present work not only provides an underlying insight into the polarization properties of Janus VSiGeZ₄ but also offers a class of promising materials for spintronic and valleytronic devices.