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author:

Cai, X. (Cai, X..) [1] | Lin, W. (Lin, W..) [2]

Indexed by:

Scopus

Abstract:

Poly(triazine imide)·Li+Cl- (PTI/Li+Cl-) as one of the most reported crystalline carbon nitrides has shown exciting potential for photocatalysis. However, understanding the role of Li+/Cl- in the photoexcited charge transfer in the time and space of PTI is a challenging problem. Here, we have investigated the nonradiative charge recombination of series ion intercalated PTI systems (PTI/Li+X-, where X = F, Cl, Br, and I) by performing the ab initio nonadiabatic molecular dynamics simulations. The results indicate that the intercalated anions in PTI/Li+Cl- and PTI/Li+Br- have the potential to trap holes, separate the electrons and holes, and prolong the nonradiative electron-hole recombination. In particular, ∼70% of holes in PTI/Li+Cl- can transport among interlayers toward the {0001} planes, while most of the electrons are transferred to the {101̅0} planes, exhibiting different transport pathways and directions. Furthermore, PTI/Li+Cl- has an electron-hole recombination time as long as 136 ns, which explains its excellent optoelectronic properties. This work provides a theoretical baseline for the reported facet engineering improvement of crystalline carbon nitride for overall water splitting. © 2024 The Authors. Published by American Chemical Society.

Keyword:

charge carrier lifetime crystalline carbon nitride lithium halide recombination time spatial separation of electron and hole

Community:

  • [ 1 ] [Cai X.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 2 ] [Lin W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 3 ] [Lin W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, China

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Source :

JACS Au

ISSN: 2691-3704

Year: 2024

Issue: 5

Volume: 4

Page: 2019-2028

8 . 6 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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