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author:

Xiong, Rui (Xiong, Rui.) [1] | Zeng, Fanghua (Zeng, Fanghua.) [2] | Cui, Zhou (Cui, Zhou.) [3] | Wen, Cuilian (Wen, Cuilian.) [4] (Scholars:温翠莲) | Sa, Baisheng (Sa, Baisheng.) [5] (Scholars:萨百晟) | Yang, Can (Yang, Can.) [6] (Scholars:阳灿)

Indexed by:

SCIE

Abstract:

Two-dimensional (2D) group III-IV-VI semiconductors show great potential for application in energy conversion fields. Herein, using density functional theory (DFT) calculations in conjunction with nonadiabatic molecular dynamics (NAMD) simulations and the nonequilibrium Green's function (NEGF) method, the photovoltaic performance of MGeSe (M = Ga and In) monolayers is systematically investigated. The MGeSe monolayers exhibit direct band gap semiconductor characteristics with strong optical absorption in the visible light region. Notably, the exciton binding energies and carrier lifetimes of GaGeSe (InGeSe) are 0.49 eV (0.50 eV) and 0.20 ns (2.82 ns), respectively, indicating efficient exciton dissociation and charge transport. Moreover, the maximum photocurrent and photoresponsivity of InGeSe reach 19.4 A/m2 and 0.39 A/W, highlighting its potential for high-efficiency photovoltaic applications. These findings provide valuable insights into the photovoltaic behavior of MGeSe monolayers and offer theoretical guidance for the design of next-generation 2D photovoltaic materials.

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Community:

  • [ 1 ] [Xiong, Rui]Fuzhou Univ, Coll Chem, State Key Lab Chem NBC Hazards Protect, Fuzhou 350116, Peoples R China
  • [ 2 ] [Zeng, Fanghua]Fuzhou Univ, Coll Chem, State Key Lab Chem NBC Hazards Protect, Fuzhou 350116, Peoples R China
  • [ 3 ] [Yang, Can]Fuzhou Univ, Coll Chem, State Key Lab Chem NBC Hazards Protect, Fuzhou 350116, Peoples R China
  • [ 4 ] [Xiong, Rui]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Peoples R China
  • [ 5 ] [Zeng, Fanghua]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Peoples R China
  • [ 6 ] [Yang, Can]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Peoples R China
  • [ 7 ] [Cui, Zhou]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 8 ] [Wen, Cuilian]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 9 ] [Sa, Baisheng]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • 萨百晟 阳灿

    [Yang, Can]Fuzhou Univ, Coll Chem, State Key Lab Chem NBC Hazards Protect, Fuzhou 350116, Peoples R China;;[Yang, Can]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Peoples R China;;[Sa, Baisheng]Fuzhou Univ, Mat Genome Inst, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China

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Source :

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

ISSN: 1948-7185

Year: 2025

Issue: 35

Volume: 16

Page: 9070-9077

4 . 9 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: 0

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