Computational Study of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effects of Auxiliary Electron Donor
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https://doi.org/10.1007/s11664-020-08447-6 2020 The Minerals, Metals & Materials Society
Computational Study of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effects of Auxiliary Electron Donors WEI-QIANG ZHU ,1 YIN-BU MAO,1 YI-ZHI CHANG,1 WEN-JIE FAN,2,5 DA-ZHI TAN,3 and YONG-GANG CHEN4 1.—College of China & New Zealand Collaboration, Dalian Ocean University, Dalian 116023, People’s Republic of China. 2.—College of Marine Science and Environment Engineering, Dalian Ocean University, Dalian 116023, People’s Republic of China. 3.—Experimental Centre of Chemistry, Faculty of Chemical, Environmental and Biological, Dalian University of Technology, Dalian 116024, People’s Republic of China. 4.—High Performance Computing Centre, Dalian University of Technology, Dalian 116024, People’s Republic of China. 5.—e-mail: [email protected]
A series of anthracene-based organic dyes with different auxiliary electron donors (diarylamine, carbazole, and indoline) were computationally studied for applications in dye-sensitized solar cells. Density functional theory (DFT) and time-dependent DFT were conducted to reveal electronic and optical properties of 2H-benzophenanthrothienobenzophenanthrothiophene (BPT2) dyes and dye/(TiO2)46 interfaces. Our calculations reveal that all BPT2 dyes show strong light harvesting performance in the red region (620 nm) and a relatively weak optical absorption around 350 nm of the UV–visible spectrum, which is consistent with experimental findings. The intramolecular photoexcitation mainly occurs between the BPT2 unit and the electron acceptor, so the selection of ancillary donors has little influence on the optical properties of the main absorption peak. The introduction of polycyclic aromatic BPT2 moiety to replace the phenyl unit leads to a notably broadened spectrum and a 170-nm redshift in the adsorption peak. Our results are helpful for the molecular design of novel BPT2-based organic dyes for future dye-sensitized solar cells optimizations. Key words: Anthracene-based organic dyes, auxiliary electron donors, intramolecular photoexcitation, DFT/TDDFT simulations
INTRODUCTION To solve the present energy shortage and environmental crisis, renewable energy has attracted increasing attention globally from academia and industry. Solar energy has become the focus of energy development for the future due to its inexhaustible availability and easy access to environmental protection.
(Received May 19, 2020; accepted August 23, 2020)
Compared to conventional semiconductor photovoltaic devices, dye-sensitized solar cells (DSSCs) with low price, high efficiency, facile manufacturing process, and environmental compatibility have become one of the main development directions of solar cells for the future.1,2 The photoelectric conversion efficiency (g) of the DSSCs has increased steadily from 7% to 13% in the past three decades.1,3,4 The DSSCs are mainly composed of a nanoporous semiconductor film, dye sensitizer, redox electrolyte, counter electrode, and conductive substrate. As a m
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