Next Article in Journal
Immobilization of Neutral Protease from Bacillus subtilis for Regioselective Hydrolysis of Acetylated Nucleosides: Application to Capecitabine Synthesis
Previous Article in Journal
A New Two-Photon Ratiometric Fluorescent Probe for Detecting Alkaline Phosphatase in Living Cells
Previous Article in Special Issue
Porphyrin Dye-Sensitized Zinc Oxide Aggregated Anodes for Use in Solar Cells
Open AccessArticle

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study

Low Carbon Energy Institute, School of Chemical Engineering & Technology, China University of Mining & Technology, Xuzhou 221008, China
Author to whom correspondence should be addressed.
Academic Editor: Chen-Yu Yeh
Molecules 2016, 21(12), 1618;
Received: 4 November 2016 / Revised: 19 November 2016 / Accepted: 21 November 2016 / Published: 25 November 2016
(This article belongs to the Special Issue Dye‐Sensitized Solar Cells)
The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH3)2 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH3)2 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH3)2 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE), and free energy change (ΔGinject), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs). View Full-Text
Keywords: DSSCs; charge transfer; DFT; porphyrin DSSCs; charge transfer; DFT; porphyrin
Show Figures

Figure 1

MDPI and ACS Style

Kang, G.-J.; Song, C.; Ren, X.-F. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study. Molecules 2016, 21, 1618.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Search more from Scilit
Back to TopTop