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author:

Wan, Qiang (Wan, Qiang.) [1] | Wei, Fenfei (Wei, Fenfei.) [2] | Ma, Zuju (Ma, Zuju.) [3] | Anpo, Masakazu (Anpo, Masakazu.) [4] | Lin, Sen (Lin, Sen.) [5]

Indexed by:

EI

Abstract:

The band gap of hexagonal boron nitride (h-BN) is far too wide for efficiently utilizing visible light, limiting its application in photocatalysis. The present study employs first principles calculations to demonstrate that the band gap energies of porous h-BN (p-BN) can be tuned by carbon doping to levels appropriate for the absorption of visible-light, and that the conduction band and valence band match well with the potentials of both hydrogen and oxygen evolution reactions. Importantly, a strategy of carbon doping to improve the energy level of valence band maximum is also proposed. Moreover, the carbon-doped p-BN exhibits good separation between photogenerated electrons/holes and structural stability at high temperatures. The DFT results help the design of high-performance two-dimensional photocatalysts that avoid the use of metals. © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keyword:

Boron nitride Calculations Carbon Design for testability Energy gap III-V semiconductors Light Nitrides Stability Valence bands

Community:

  • [ 1 ] [Wan, Qiang]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 2 ] [Wei, Fenfei]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 3 ] [Ma, Zuju]School of Materials Science and Engineering, Anhui University of Technology, Maanshan; 243002, China
  • [ 4 ] [Anpo, Masakazu]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 5 ] [Anpo, Masakazu]Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai; Osaka; 599-8531, Japan
  • [ 6 ] [Lin, Sen]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China

Reprint 's Address:

  • [ma, zuju]school of materials science and engineering, anhui university of technology, maanshan; 243002, china

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Source :

Advanced Theory and Simulations

Year: 2019

Issue: 4

Volume: 2

2 . 9 5 1

JCR@2019

2 . 9 0 0

JCR@2023

ESI HC Threshold:283

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 28

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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