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Low-energy intralayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis
Yan, Hejin; Guan, Qiye; Chen, Hongfei; Cui, Xiangyue; Shu, Zheng; Liang, Dan; Wang, Bowen; Cai, Yongqing
2022-10-11
Source PublicationJournal of Materials Chemistry A
ISSN2050-7488
Volume10Issue:44Pages:23744-23750
Other Abstract

Establishing the coupling mechanism of hot carriers and phonons is at the heart of nanoelectronics and photocatalysis of vdW heterostructures. Herein, via ab initio simulations, we endeavor to examine the intralayer phononic assisted recombination in a designed Z-scheme vdW heterostructure based on an emerging WSiN material and transition metal dichalcogenides. Through integrating WSiN with MoS (or its isoelectric cousin MoSe), an intralayer phonon assisted electron-hole emission is revealed via nonadiabatic molecular dynamics calculations. Accompanied by weaker intralayer phonon modes, the WSiN/MoS interface shows a weaker nonadiabatic coupling and a longer electron-hole recombination time of up to 9.41 ns than the WSiN/MoSe heterolayer. Moreover, the staggered and appropriate band alignment in WSiN/MoS suggests its promising applications in photocatalysis such as water splitting. By comparing MoS and MoSe, our time-domain simulations suggest that vdW heterostructures with a facile intralayer sliding and softening intralayer phonon would be beneficial for prolonging the lifetime of carriers.

DOI10.1039/d2ta04935j
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000872128600001
Scopus ID2-s2.0-85141719690
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Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing
AffiliationJoint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Yan, Hejin,Guan, Qiye,Chen, Hongfei,et al. Low-energy intralayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis[J]. Journal of Materials Chemistry A, 2022, 10(44), 23744-23750.
APA Yan, Hejin., Guan, Qiye., Chen, Hongfei., Cui, Xiangyue., Shu, Zheng., Liang, Dan., Wang, Bowen., & Cai, Yongqing (2022). Low-energy intralayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis. Journal of Materials Chemistry A, 10(44), 23744-23750.
MLA Yan, Hejin,et al."Low-energy intralayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis".Journal of Materials Chemistry A 10.44(2022):23744-23750.
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