Theoretical investigation on structural and electronic properties of organic dye C258 on TiO2(101) surface in dye-sensitized solar cells
作者： Ping-Ping Sun , Quan-Song Li , Li-Na Yang , Zhu-Zhu Sun , Ze-Sheng Li
DOI: 10.1039/C4CP02951H
关键词: Excited state 、 Denticity 、 Adsorption 、 Excitation 、 Time-dependent density functional theory 、 Atomic orbital 、 Photochemistry 、 Chemistry 、 Density functional theory 、 Chemical physics 、 Dye-sensitized solar cell
摘要: … In the present work, calculations on the structure and electronic properties of the pure dye have been performed with Gaussian09 program. The ground-state geometric optimization was …
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Conn O’Rourke, David R. Bowler, Adsorption of Thiophene-Conjugated Sensitizers on TiO2 Anatase (101) Journal of Physical Chemistry C. ,vol. 114, pp. 20240- 20248 ,(2010) , 10.1021/JP104142P
D. Zhang, T. Yoshida, T. Oekermann, K. Furuta, H. Minoura, Room‐Temperature Synthesis of Porous Nanoparticulate TiO2 Films for Flexible Dye‐Sensitized Solar Cells Advanced Functional Materials. ,vol. 16, pp. 1228- 1234 ,(2006) , 10.1002/ADFM.200500700
Q. S. Li, R. Q. Zhang, T. A. Niehaus, Th. Frauenheim, S. T. Lee, Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum Dots. Journal of Chemical Theory and Computation. ,vol. 3, pp. 1518- 1526 ,(2007) , 10.1021/CT700041V
Grygoriy Dolgonos, Bálint Aradi, Ney H. Moreira, Thomas Frauenheim, An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium Journal of Chemical Theory and Computation. ,vol. 6, pp. 266- 278 ,(2010) , 10.1021/CT900422C
Debjit Chattopadhyay, Sarah Lastella, Sejong Kim, Fotios Papadimitrakopoulos, Length Separation of Zwitterion-Functionalized Single Wall Carbon Nanotubes by GPC Journal of the American Chemical Society. ,vol. 124, pp. 728- 729 ,(2002) , 10.1021/JA0172159
Zheshuai Lin, Alexander Orlov, Richard M. Lambert, Michael C. Payne, New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2. Journal of Physical Chemistry B. ,vol. 109, pp. 20948- 20952 ,(2005) , 10.1021/JP053547E
Ji Zhang, Hai-Bin Li, Jian-Zhao Zhang, Yong Wu, Yun Geng, Qiang Fu, Zhong-Min Su, A promising anchor group for efficient organic dye sensitized solar cells with iodine-free redox shuttles: a theoretical evaluation Journal of Materials Chemistry. ,vol. 1, pp. 14000- 14007 ,(2013) , 10.1039/C3TA12311A
F. P. Rotzinger, M. Grätzel, A. Vittadini, A. Selloni, Structure and Energetics of Water Adsorbed at TiO 2 Anatase \(101\) and \(001\) Surfaces Physical Review Letters. ,vol. 81, pp. 2954- 2957 ,(1998) , 10.1103/PHYSREVLETT.81.2954
Thomas Krüger, Marcus Elstner, Peter Schiffels, Thomas Frauenheim, Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data The Journal of Chemical Physics. ,vol. 122, pp. 114110- 114110 ,(2005) , 10.1063/1.1871913
Ye-Fei Li, Zhi-Pan Liu, LuLu Liu, Weiguo Gao, Mechanism and activity of photocatalytic oxygen evolution on titania anatase in aqueous surroundings. Journal of the American Chemical Society. ,vol. 132, pp. 13008- 13015 ,(2010) , 10.1021/JA105340B