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author:

Yan, Weiyin (Yan, Weiyin.) [1] | Yan, Yayu (Yan, Yayu.) [2] | Wang, Zirui (Wang, Zirui.) [3] | Li, Qiao-Hong (Li, Qiao-Hong.) [4] | Zhang, Jian (Zhang, Jian.) [5]

Indexed by:

EI Scopus SCIE

Abstract:

Two-dimensional (2D) materials demonstrate promising potential as high-efficiency photocatalysts. However, the intrinsic limitations of aluminum nitride (AlN), such as inadequate oxidation capacity, a high carrier recombination rate, and limited absorption of visible light, pose considerable challenges. In this paper, we introduce a novel co-doping technique with dysprosium (Dy) and carbon (C) on a 2D AlN monolayer, aiming to enhance its photocatalytic properties. Our first-principles calculations reveal a reduction in the bandgap and a significant enhancement in the visible light absorption rate of the co-doped Al24N22DyC2 structure. Notably, the distribution of the highest occupied molecular orbital and the lowest unoccupied molecular in proximity to Dy atoms demonstrates favorable conditions for carrier separation. Theoretical assessments of the hydrogen evolution reaction and oxygen evolution reaction activities further corroborate the potential of Al24N22DyC2 as a competent catalyst for photocatalytic reactions. These findings provide valuable theoretical insights for the experimental design and fabrication of novel, high-efficiency AlN semiconductor photocatalysts. A novel Dy, C co-doped material on 2D AlN monolayer is introduced. DFT calculations show that the bandgap of Al24N22DyC2 decreases, absorption rate of visible light and catalytic activities of HER and OER increases significantly.

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Community:

  • [ 1 ] [Yan, Weiyin]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Yan, Yayu]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 3 ] [Wang, Zirui]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 4 ] [Li, Qiao-Hong]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 5 ] [Zhang, Jian]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 6 ] [Yan, Weiyin]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 7 ] [Yan, Yayu]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 8 ] [Wang, Zirui]Shanghai Tech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
  • [ 9 ] [Yan, Weiyin]Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Peoples R China
  • [ 10 ] [Yan, Yayu]Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Peoples R China
  • [ 11 ] [Wang, Zirui]Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Peoples R China
  • [ 12 ] [Li, Qiao-Hong]Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Peoples R China
  • [ 13 ] [Zhang, Jian]Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Peoples R China

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Source :

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN: 1463-9076

Year: 2023

Issue: 37

Volume: 25

Page: 25442-25449

2 . 9

JCR@2023

2 . 9 0 0

JCR@2023

JCR Journal Grade:1

CAS Journal Grade:3

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: 2

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