Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/103978
Title: Theoretical investigation of the effect of different ㅠ-spacers on the performance of dye-sensitized solar cells based on quinoline
Authors: Tran, Ngoc Dung
Vu, Chi Tuan
Nguyen, Van Trang
Nguyen, Minh Phuong
Pham, Tho Hoan
Nguyen, Thi Minh Hue
Keywords: Thiophene
EDOT
Density Functional Theory (DFT)
HOMO-LUMO
DSSC dyes
Issue Date: 2023
Series/Report no.: Vietnam journal of Chemistry;Vol.61, No.03 .- P.294-299
Abstract: Herein we report a heterocyclic organic system to be used in dye-sensitized solar cells. We propose 9 D-π-A compounds in with N,N-diphenyl quinoline-6-amine as the electron donor, cyanoacrylic acid as the electron acceptor, and various conjugate systems of thiophene is used as a π-spacers. The studied substance systems are calculated by density functional theory (DFT) method with 6-311G(d) basis set. This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method. The result shows that replacing thiophene ring by 3,4-ethylenedioxythiophene (EDOT) significantly improved the properties of dye. Compounds B12 and B23 have not only small HOMO-LUMO gap but also good charge transfer (small reorganization energies) and optical properties (high LHE).
URI: https://dspace.ctu.edu.vn/jspui/handle/123456789/103978
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

Files in This Item:
File Description SizeFormat 
_file_
  Restricted Access
4.2 MBAdobe PDF
Your IP: 3.145.152.49


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.