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author:

Sa, B. (Sa, B..) [1] | Li, Y.-L. (Li, Y.-L..) [2] | Qi, J. (Qi, J..) [3] | Ahuja, R. (Ahuja, R..) [4] | Sun, Z. (Sun, Z..) [5]

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Abstract:

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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Community:

  • [ 1 ] [Sa, B.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 2 ] [Li, Y.-L.]School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, China
  • [ 3 ] [Qi, J.]School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, China
  • [ 4 ] [Ahuja, R.]Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, 75120, Sweden
  • [ 5 ] [Ahuja, R.]Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology, Stockholm, 10044, Sweden
  • [ 6 ] [Sun, Z.]School of Materials Science and Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China

Reprint 's Address:

  • [Li, Y.-L.]School of Physics and Electronic Engineering, Jiangsu Normal UniversityChina

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Source :

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

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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