Format

Send to

Choose Destination
See comment in PubMed Commons below
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 5;123:282-9. doi: 10.1016/j.saa.2013.12.072. Epub 2013 Dec 19.

Theoretical investigation of phenothiazine-triphenylamine-based organic dyes with different π spacers for dye-sensitized solar cells.

Author information

1
State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, PR China.
2
State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, PR China. Electronic address: cyjia@uestc.edu.cn.
3
Beijing Spacecrafts, Beijing 100190, PR China.
4
State Key Laboratory of Applied Organic Chemistry, School of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, PR China.

Abstract

Three phenothiazine-triphenylamine-based organic dyes (CD-1, CD-2 and CD-3) are designed based on the dye WD-8. The geometries, electronic structures, and electronic absorption spectra of these dyes before and after binding to TiO2 are studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculated geometries indicate that these dyes show good steric hindrance effect which is advantage to inhibit the close intermolecular π-π aggregation effectively. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels of these dyes could ensure positive effect on the process of electron injection and dye regeneration. The simulated spectra of CD-1∼3 show better absorption than that of WD-8 in the low energy zone. All the calculated results demonstrate that these dyes could be used as potential sensitizers for DSSCs and show better performances than WD-8.

KEYWORDS:

Density functional theory (DFT); Different π spacer; Dye-sensitized solar cells (DSSCs); Potential sensitizer; Starburst electron donor; Time-dependent density functional theory (TD-DFT)

PMID:
24398472
DOI:
10.1016/j.saa.2013.12.072
[Indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Elsevier Science
    Loading ...
    Support Center