期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 29, 页码 5917-5927出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b03271
关键词
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资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education, Science and Technology [2010-0021818]
- KISTI supercomputing center through the strategic program for supercomputing application research [KCS-2012-C3-44]
- National Research Foundation of Korea [2010-0021818] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
One of the most significant aspects in the development of dye-sensitized solar cells is the exploration and design of high-efficiency and low-cost dyes. This paper reports the theoretical design of various triphenylamine analogues, wherein the central nitrogen moiety establishes an sp(2)-hybridization, which endows a significant participation in the charge-transfer properties. Density functional theory (DFT) and time-dependent DFT methodologies were utilized to investigate the geometry, electronic structure, photochemical properties, and electrochemical properties of these dyes. Different exchange-correlation functionals were initially evaluated to establish a proper methodology for calculating the excited-state energy of the reference dye, known as DIA3. Consequently, TD-LC-omega PBE with a damping parameter of 0.175 Bohr(-1) best correlates with the experimental value. Four new dyes, namely, Dhk1, Dhk2, Dhk3, and Dhk4, were designed by modifying the rigidity of the donor moiety. According to the results, altering the type and position of binding in the donor group leads to distinct planarity of the dyes, which significantly affects their properties. The designed Dhk4 dye showed more red-shifted and broadened absorption spectra owing to the enhanced coplanarity between its donor and pi-bridge moiety, which brings an advantage for its potential use as sensitizer for photovoltaic applications.
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