Hg3AsSe4I monolayer is proposed as an efficient 2D photocatalyst for water-splitting due to suitable band alignment, stable vertical polarization, high carrier mobility, and Rashba SOC enabling carrier separation.
Bengtsson, Dipole correction for surface supercell cal- culations, Phys
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Two-dimensional vertically polarized Hg3AsSe4I monolayer for efficient photocatalytic water-splitting: promoting carrier separation by intrinsic electric field and Rashba effect
Hg3AsSe4I monolayer is proposed as an efficient 2D photocatalyst for water-splitting due to suitable band alignment, stable vertical polarization, high carrier mobility, and Rashba SOC enabling carrier separation.