Large Spin Hall Conductivity and Excellent Hydrogen Evolution Reaction Activity in Unconventional PtTe_1.75 Monolayer

Two-dimensional (2D) materials have gained lots of attention due to the potential applications. In this work, we propose that based on first-principles calculations, the (2 × 2) patterned PtTe₂ monolayer with kagome lattice formed by the well-ordered Te vacancy (PtTe_1.75) hosts large and tunable spin Hall conductivity (SHC) and excellent hydrogen evolution reaction (HER) activity. The unconventional nature relies on the A1 @ 1b band representation of the highest valence band without spin-orbit coupling (SOC). The large SHC comes from the Rashba SOC in the noncentrosymmetric structure induced by the Te vacancy. Even though it has a metallic SOC band structure, the ℤ₂ invariant is well defined because of the existence of the direct bandgap and is computed to be nontrivial. The calculated SHC is as large as 1.25 × 10³ $$ (Ω cm)^-1 at the Fermi level (E ). By tuning the chemical potential from E - 0.3 to E + 0.3 eV, it varies rapidly and monotonically from -1.2 × 10³ to 3.1 $$ . In addition, we also find that the Te vacancy in the patterned monolayer can induce excellent HER activity. Our results not only offer a new idea to search 2D materials with large SHC, i.e., by introducing inversion-symmetry breaking vacancies in large SOC systems, but also provide a feasible system with tunable SHC (by applying gate voltage) and excellent HER activity.