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author:

Cai, Xu (Cai, Xu.) [1] | Li, Yi (Li, Yi.) [2] (Scholars:李奕) | Zhang, Yongfan (Zhang, Yongfan.) [3] (Scholars:章永凡) | Lin, Wei (Lin, Wei.) [4] (Scholars:林伟)

Indexed by:

EI Scopus SCIE

Abstract:

Polymeric carbon nitride (PCN), also called melon, is a well-studied nonmetal catalyst in the field of photocatalysis, while the nature of charge transport in PCN has not been thoroughly unveiled at the microscopic level. In this work, we have combined density functional theory (DFT) and nonadiabatic dynamics (NAMD) simulations to investigate the effect of interlayer interactions on the dynamic properties of photogenerated carriers of melon. Overall, the interlayer pi-pi interaction has a greater effect on hot electrons than on holes, which accelerates the relaxation of electrons in bulk melon. In both monolayer and bulk melon, electrons and holes have the same antibonding pi bond characteristics, which drives the separation of charges. However, due to the strong pi-pi stacking, carriers in bulk melon can transfer and separate between layers, causing the much longer nonradiative recombination of charge carriers in bulk than that in monolayer, which makes melon have a long carrier lifetime and exhibit photoelectric performance similar to that of inorganic semiconductors.

Keyword:

charge carrier lifetime charge transfer nonadiabatic dynamics pi-pi stacking polymeric carbon nitride

Community:

  • [ 1 ] [Cai, Xu]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Li, Yi]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Zhang, Yongfan]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Lin, Wei]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 5 ] [Zhang, Yongfan]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China
  • [ 6 ] [Lin, Wei]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

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Source :

ACS CATALYSIS

ISSN: 2155-5435

Year: 2023

Issue: 24

Volume: 13

Page: 15877-15885

1 1 . 7

JCR@2023

1 1 . 7 0 0

JCR@2023

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 16

SCOPUS Cited Count: 15

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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