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Author:

Yuan, Qingtang (Yuan, Qingtang.) | Yu, Yanmin (Yu, Yanmin.) | Sun, Zhicheng (Sun, Zhicheng.) | Song, Xufeng (Song, Xufeng.)

Indexed by:

Scopus SCIE

Abstract:

To fabricate highly efficient dye sensitizers for dye-sensitized solar cells, new zinc porphyrin dye sensitizers were designed based on one of the most efficient dyes, YD2-o-C8, by introducing electron-rich heterocyclic rings into the electron donor. Five potentially efficient dyes, Dye1-5, were obtained by replacing the phenyl group of the donor in YD2-o-C8 with pyrrolyl, furyl, and thienyl groups. The electronic structures, absorption spectra, intramolecular charge-transfer characteristics, and excited-state lifetimes of the designed dyes were investigated using the density functional theory and time-dependent density functional theory methods. All the designed dyes exhibit better photoelectric properties than those of YD2-o-C8. Compared with YD2-o-C8, the designed new dyes have smaller frontier molecular orbital energy gaps and obvious red-shifting absorption spectra in the Q band. The analyses of charge density difference plots and intramolecular charge-transfer characteristics indicated that the designed dyes can better promote intramolecular charge transfer and electron-hole separation. Among the five designed dyes, Dye1 with a pyrrolyl group exhibits the best performance. Dye3 and Dye5 with methyl-furyl and methyl-thienyl groups, respectively, exhibit the next best performance. Dye2 and Dye4 with furyl and thienyl groups, respectively, are the worst performers. The introduced methyl group can further improve the electron-donating ability of heterocyclic rings and promote the red shift of the Q bands and intramolecular charge transfer of dyes. The excited-state lifetimes of the new dyes were in the following order: YD2-o-C8 < Dye4 < Dye2 < Dye5 < Dye3 < Dye1, which shows their stronger abilities to inject electrons into semiconductor films.

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Author Community:

  • [ 1 ] [Yuan, Qingtang]Beijing Univ Technol, Beijing Key Lab Green Catalysis & Separat, Dept Environm Chem Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Yu, Yanmin]Beijing Univ Technol, Beijing Key Lab Green Catalysis & Separat, Dept Environm Chem Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Song, Xufeng]Beijing Univ Technol, Beijing Key Lab Green Catalysis & Separat, Dept Environm Chem Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Sun, Zhicheng]Beijing Inst Graph Commun, Beijing Engn Res Ctr Printed Elect, Sch Printing & Packaging Engn, Beijing 102600, Peoples R China

Reprint Author's Address:

  • [Yu, Yanmin]Beijing Univ Technol, Beijing Key Lab Green Catalysis & Separat, Dept Environm Chem Engn, Beijing 100124, Peoples R China;;[Sun, Zhicheng]Beijing Inst Graph Commun, Beijing Engn Res Ctr Printed Elect, Sch Printing & Packaging Engn, Beijing 102600, Peoples R China

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Source :

ACS OMEGA

ISSN: 2470-1343

Year: 2021

Issue: 36

Volume: 6

Page: 23551-23557

4 . 1 0 0

JCR@2022

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count: 8

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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