Rational design of porous GeP₂S₆ monolayer for photocatalytic water splitting under the irradiation of visible light

Here, we predicted a novel compelling photocatalyst, the porous GeP₂S₆ monolayer. The stability of the GeP₂S₆ monolayer was examined via elastic constant calculations, vibratory phonon spectrum and ab initio molecular dynamics simulations. The electronic properties reveal that the GeP₂S₆ monolayer possesses a direct gap with the value of 2.06 eV. The photocatalytic properties analyses show that the band edges of the GeP₂S₆ monolayer meets the requirements of the photocatalytic decomposition water. Meanwhile, the GeP₂S₆ monolayer exhibits better optical absorption ability in the visible region. Additionally, high carrier mobility (electrons: 206.09 cm²/V·s and holes: 261.46 cm²/V·s) and strongly anisotropic transport properties lead to high solar energy conversion efficiency. Interestingly, the photocatalytic decomposition water in GeP₂S₆ monolayer is robust against compression strain, which will improve the activity of photocatalytic hydrogen evolution reaction. Our findings highlight the porous GeP₂S₆ monolayer as a good candidate material for electronics and photocatalytic applications.