Piezoelectricity and valley polarization in a semilithiated 2H-TiTe2 monolayer with near room-temperature ferromagnetism

Two-dimensional ferromagnetic semiconductors with coupled valley physics and piezoelectric responses offer unprecedented opportunities to miniaturize low-power multifunctional integrated devices. Prompted by epitaxial fabrication of nonmagnetic 2H-TiTe2 monolayer on the Au(111) substrate, we predict through both density functional theory and Monte Carlo simulations that the semilithiated 2H-TiTe2 monolayer (Li@2H-TiTe2) is a stable near room-temperature semiconducting ferromagnet. Under an out-of-plane magnetization, Li@2H-TiTe2 exhibits a clean valley polarization up to 160 meV in its conduction band and a valley-contrasting Berry curvature due to the broken inversion and time-reversal symmetries, in favor of achievable anomalous valley Hall effect. Alternatively, the simultaneous charge, spin, valley Hall currents can be realized as well in the ferromagnetic system with circularly polarized light. Furthermore, the missing mirror symmetry generates a scarce vertical piezoelectricity as large as 0.89 pm V−1. These findings indicate that asymmetric surface functionalization by Li deposition on the 2H-TiTe2 monolayer opens up a vital avenue to predesign superior and tailored multifunctional materials.