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Phosphorene has 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 calculating optical absorption spectra. Negative splitting energy of absorbed H2O indicates the water splitting on phosphorene is energy favorable both without and with strains. (Figure Presented). © 2014 American Chemical Society.
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Journal of Physical Chemistry C
ISSN: 1932-7447
Year: 2014
Issue: 46
Volume: 118
Page: 26560-26568
4 . 7 7 2
JCR@2014
3 . 3 0 0
JCR@2023
ESI HC Threshold:268
JCR Journal Grade:1
CAS Journal Grade:2
Cited Count:
WoS CC Cited Count: 0
SCOPUS Cited Count: 402
ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 1
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