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Due to the wide bandgap width, the lack of oxidation capacity, high carrier recombination rate and limited solar absorption seriously inhibit the photocatalytic activity of pure AlN. Using first principles, we report an efficient method, nonmetal-nonmetal (C-F and B-O) passivation co-doping and H interstitial synergistic biaxial stress action, to solve all the above problems in AlN. We found that by applying appropriate tensile strain, Al36N34CN1-FN3H and Al36N34BN1ON3H doped structures can reduce the band gap and make the UV absorption edge redshift. The electron and hole can be separated quickly, and Al36N34-CN1FN3H has better photocatalytic activity. It can also raise the potential of CBM and VBM to generate hydrogen and oxygen spontaneously and is beneficial to broadening the ab-sorption range of sunlight. Through the theoretical evaluation of HER and OER activities of Al36N34CN1FN3H, we found that Al36N34CN1FN3H is suitable to be a good catalyst for the photocatalytic reaction. Our results are helpful for the design of high-efficiency sunlight responsive AlN photocatalysts for solar water splitting. (c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN: 0360-3199
Year: 2023
Issue: 39
Volume: 48
Page: 14707-14716
8 . 1
JCR@2023
8 . 1 0 0
JCR@2023
ESI Discipline: ENGINEERING;
ESI HC Threshold:35
JCR Journal Grade:1
CAS Journal Grade:2
Cited Count:
WoS CC Cited Count: 0
SCOPUS Cited Count: 1
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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