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Theoretical investigation on novel porphyrin dyes with functionalized bridge and donor groups for dye-sensitized solar cells.
A series of porphyrin dyes with functionalized bridge and donor groups are investigated as organic dyes in dye-sensitized 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...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10194.html |
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Theoretical insight into organic dyes incorporating triphenylamine-based donors and binary π-conjugated bridges for dye-sensitized solar cells.
The design of light-absorbent sensitizers with sustainable and environment-friendly material is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). In this work, a series of organic sensitizers incorporating alkoxy-substituted triphenylamine (tpa) donors and binary π-conjugated bridges were investigated using density functional theory (DFT) and time-depe...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10193.html |
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Theoretical insight into electronic structure and optoelectronic properties of heteroleptic Cu(I)-based complexes for dye-sensitized solar cells.
A series of heteroleptic Cu(I)-based dyes were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). Results showed that Cu(I)-based dyes were inclined to form distorted pseudo-trigonal pyramidal configurations with four-coordinated geometry index τ4 ranging from 0.905 to 0.914. The absorption spectra of Cu(I)-based dyes covered ～300.0–600.0 nm region, and the lowes...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10185.html |
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Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells. Part I: Polypyridyl ancillary ligands.
The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2 (L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10176.html |
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Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells
Dye-sensitized solar cells (DSSCs) have gained widespread interest for their potential as low-cost solar energy conversion devices. One of the key issues is the design of higher efficient light-absorbing dyes. In this paper, we present a theoretical characterization of ruthenium complexes containing functionalized bithiophene (btp) ligands (CYC–B1 andCYC–B11) based on density functional theory...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10175.html |
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Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells: Functionalized bipyridyl chromophores.
Fine tuning of electronic properties by virtue of the proper choice of functionalized chromophores would improve performance of absorption spectrum for dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of bipyridyl Fe(II)-based complexes with general formula [FeLL′(NCS)2] (L, L′ = 4,4′-substituted-2,2′-bipyridine) by density functional theory (DFT) ...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10172.html |
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Role of functionalized acceptors in heteroleptic bipyridyl Cu(I) complexes for dye-sensitized solar cells
The intrinsic optoelectronic properties of heteroleptic bipyridyl Cu(I) complexes bearing functionalized acceptor subunits have been investigated by density functional theory and time-dependent DFT. The Cu(I) complexes exhibit distorted trigonal-pyramidal geometries and typical metal-to-ligand electron transfer characteristics at the long wavelength region. Replacing carboxylic acid with cyanoac...
http://www.polymer.cn//ss/luxiaoqing/publicationsshow_10164.html |
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[Materials Letters]Superior Cu2S/brass-mesh electrode in CdS quantum dot sensitized solar cells for dual-side illumination[2017]
Tingting Xu*, Pengli Wei, Xiaopeng Ren, Hu Liu, Lixin Chen, Wei Tian, Shengzhong (Frank) Liu* and Zhanhu Guo*.
“Superior Cu2S/brass-mesh electrode in CdS quantum dot sensitized solar cells for dual-side illumination”, Materials Letters, 2017, 195, 100-103.
http://www.polymer.cn//ss/tingtingxu/publicationsshow_10023.html |
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[Energy Environ. Sci.] Conjugated Polymer-inorganic Semiconductor Hybrid Solar Cells”, Energy & Environmental Science[2011]
Tingting Xu, Qiquan Qiao*.“Conjugated Polymer-inorganic Semiconductor Hybrid Solar Cells”, Energy & Environmental Science, 2011, 4, 2700-2720. (cover article) ( ESI（Essential Science Indicators）Highly Cited Papers)
http://www.polymer.cn//ss/tingtingxu/publicationsshow_10003.html |
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[Phys. Chem. Chem. Phys.] Strategic Improvement of the Long-term Stability of Perovskite Materials and Perovskite Solar Cells[2016]
Tingting Xu*, Lixin Chen, Zhanhu Guo and Tingli Ma*. “Strategic Improvement of the Long-term Stability of Perovskite Materials and Perovskite Solar Cells”, Physical Chemistry Chemical Physics, (invited perspective, inside cover article). 2016, 18, 27026-27050.
http://www.polymer.cn//ss/tingtingxu/publicationsshow_9992.html |
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