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Theoretical Investigation on Novel Porphyrin Dyes with Functionalized Bridge and Donor Groups for Dye-Sensitized Solar Cells

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A series of porphyrin dyes with functionalized bridge and donor groups are investigated as organic dyes in dyesensitized solar cells (DSSCs) using the density functional theory (DFT) and time-dependent DFT approach. Molecular geometries, electronic structures, optical absorption spectra, and light-harvesting efficiency are analyzed in tetrahydrofuran solution. Our results show that bithiophenyl, biphenyl, and naphthyl groups on bridge decrease the HOMO–LUMO gaps and lead to obvious red shift of spectra with stronger intensities at the long wavelength region. Dithiafulvenyl, carbazolyl and naphthyl groups on donor subunit result in similar HOMO–LUMO gaps to the dye YD2-o-C8, but promote the absorption intensity significantly. The designed porphyrin dyes show better light-harvesting efficiency and coverage range along with the structural optimizations on bridge and donor groups. This theoretical investigation would facilitate the screening of the functionalized bridge and donor groups for efficient porphyrin dyes in DSSCs.
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Document Type: Research Article

Publication date: December 1, 2014

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  • Science of Advanced Materials (SAM) is an interdisciplinary peer-reviewed journal consolidating research activities in all aspects of advanced materials in the fields of science, engineering and medicine into a single and unique reference source. SAM provides the means for materials scientists, chemists, physicists, biologists, engineers, ceramicists, metallurgists, theoreticians and technocrats to publish original research articles as reviews with author's photo and short biography, full research articles and communications of important new scientific and technological findings, encompassing the fundamental and applied research in all latest aspects of advanced materials.
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