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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.
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ADVANCED THEORY AND SIMULATIONS
ISSN: 2513-0390
Year: 2019
Issue: 4
Volume: 2
2 . 9 5 1
JCR@2019
2 . 9 0 0
JCR@2023
ESI Discipline: MULTIDISCIPLINARY;
ESI HC Threshold:283
Cited Count:
WoS CC Cited Count: 24
SCOPUS Cited Count: 28
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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