Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst in the application of water splitting hydrogen production based on density functional theory calculations. Lattice dynamic calculations demonstrated the stability for such kind of artificial materials under different strains. The phosphorene lattice is unstable under compression strains and could be crashed. Whereas, phosphorene lattice shows very good stability under tensile strains. Further guarantee of the stability of phosphorene in liquid water is studied by ab initio molecular dynamics simulations. Tunable band gap from 1.54 eV at ambient condition to 1.82 eV under tensile strains for phosphorene is evaluated using parameter-free hybrid functional calculations.Appropriate band gaps and band edge alignments at certain pH demonstrate the potential application of phosphorene as a sufficiently efficient photocatalyst for visible light water splitting. We found that the strained phosphorene exhibits significantly improved photocatalytic properties under visible-light irradiation by 2 calculating optical absorption spectra. Negative splitting energy of absorbed H 2 O indicates the water splitting on phosphorene is energy favorable both without and with strains.
Hydrogen
fuel produced from water splitting using solar energy
and a catalyst is a clean and renewable future energy source. Great
efforts in searching for photocatalysts that are highly efficient,
inexpensive, and capable of harvesting sunlight have been made for
the last decade, which, however, have not yet been achieved in a single
material system so far. Here, we predict that MoS2/AlN(GaN)
van der Waals (vdW) heterostructures are sufficiently efficient photocatalysts
for water splitting under visible-light irradiation based on ab initio
calculations. Contrary to other investigated photocatalysts, MoS2/AlN(GaN) vdW heterostructures can separately produce hydrogen
and oxygen at the opposite surfaces, where the photoexcited electrons
transfer from AlN(GaN) to MoS2 during the photocatalysis
process. Meanwhile, these vdW heterostructures exhibit significantly
improved photocatalytic properties under visible-light irradiation
by the calculated optical absorption spectra. Our findings pave a
new way to facilitate the design of photocatalysts for water splitting.
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