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

ABSTRACT: 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 i

SUBMITTER: Shao D 

PROVIDER: S-EPMC10013811 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature