为了揭示三苯胺分子为敏化剂的染料敏化太阳能电池(DSSCs)的物理机制,采用含时密度泛函理论(TDDFT)方法计算了三苯胺染料分子1、2、3的紫外-可见吸收光谱和能级结构.结果表明,在电子给体和电子受体不变的情况下,改变π桥结构将明显改变染料的光谱性质.分子3的紫外-可见吸收光谱比分子1、2的吸收光谱有明显的红移.分子2、3的摩尔吸光系数也明显高于分子1的摩尔吸光系数,因此具有更高的捕获太阳光的能力.计算结果还表明,有机染料的合成需要综合考虑染料的吸收光谱特性、染料能级与半导体电极电位及氧化还原电解液电位的匹配及电子注入等内在因素,从而提高DSSCs的能量转化效率.
参考文献
| [1] | O' regan B;Grfitzeli M .A low-cost,high-efficiency solar cell based on dye-sensitized[J].NATURE,1991,353:737. |
| [2] | Nazeeruddin M K;Kay A;Rodicio I et al.Conversion of light to electricity by cis-X2bis (2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium (Ⅱ) charge-transfer sensitizers (X =Cl-,Br-,I-,CN-,and SCN-) on nanocrystalline titanium dioxide electrodes[J].Journal of the American Chemical Society,1993,115(14):6382. |
| [3] | Mohammad K.Nazeeruddin;Filippo De Angelis;Simona Fantacci;Annabella Selloni;Guido Viscardi .Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers[J].Journal of the American Chemical Society,2005(48):16835-16847. |
| [4] | Yella A;Lee H W;Tsao H N et al.Porphyrin-sensitized solar cells with cobalt (Ⅱ / Ⅲ)-based redox electrolyte exceed 12 percent efficiency[J].SCIENCE,2011,334(6056):629. |
| [5] | Burschka J;Pellet N;Moon S J et al.Sequential deposition as a route to high-performance perovskite-sensitized solar cells[J].NATURE,2013,499(7458):316. |
| [6] | Liu M;Johnston M B;Snaith H J .Efficient planar heterojunction perovskite solar cells by vapour deposition[J].NATURE,2013,501(7467):395. |
| [7] | Hara K.;Kinoshita T.;Sayama K.;Sugihara H.;Arakawa H.;Horiguchi T. .Highly efficient photon-to-electron conversion with mercurochrome-sensitized nanoporous oxide semiconductor solar cells[J].Solar Energy Materials and Solar Cells: An International Journal Devoted to Photovoltaic, Photothermal, and Photochemical Solar Energy Conversion,2000(2):115-134. |
| [8] | Kazuhiro Sayama;Kohjiro Hara;Nahoko Mori;Makoto Satsuki;Sadaharu Suga;Shingo Tsukagoshi;Yoshimoto Abe;Hideki Sugihara;Hironori Arakawa .Photosensitization of a porous TiO_2 electrode with merocyanine dyes containing a carboxyl group and a long alkyl chain[J].Chemical communications,2000(13):1173-1174. |
| [9] | Hara K;Sayama K;Ohga Y.A coumarin-derivative dye sensitized nanocrystalline TiO2 solar cell having a high solar-energy conversion efficiency up to 5.6％[J].Chemistry Communications,2001(06):569. |
| [10] | Horiuchi T;Miura H;Uchida S .Highly-efficient metal-free organic dyes for dye-sensitized solar cells[J].Chem Inform,2004,35(15):3036. |
| [11] | Kurashige Y;Nakajima T;Kurashige S;Hirao K;Nishikitani Y .Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells[J].The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory,2007(25):5544-5548. |
| [12] | Ruikui Chen;Xichuan Yang;Haining Tian;Xiuna Wang;Anders Hagfeldt;Licheng Sun .Effect of Tetrahydroquinoline Dyes Structure on the Performance of Organic Dye-Sensitized Solar Cells[J].Chemistry of Materials: A Publication of the American Chemistry Society,2007(16):4007-4015. |
| [13] | Zhang Y;Lai S L;Tong Q X et al.High efficiency nondoped deep-blue organic light emitting devices based on imidazole-π-triphenylamine derivatives[J].CHEMISTRY OF MATERIALS,2011,24(01):61. |
| [14] | M. S. Roy;K. R. Justin Thomas;Surya Prakash Singh .New Triphenylamine-Based Organic Dyes with Different Numbers of Anchoring Groups for Dye-Sensitized Solar Cells[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2012(9):5941-5950. |
| [15] | Dalius Gudeika;Asta Michaleviciute;Juozas V. Grazulevicius .Structure Properties Relationship of Donor-Acceptor Derivatives of Triphenylamine and 1,8-Naphthalimide[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2012(28):14811-14819. |
| [16] | Noura Metri;Xavier Sallenave;Cedric Plesse .Processable Star-Shaped Molecules with Triphenylamine Core asHole-Transporting Materials: Experimental and Theoretical Approach[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2012(5):3765-3772. |
| [17] | Xiao Yang;Hong Huang;Biao Pan .Modified 4,4',4"-Tri(N-carbazolyl)triphenylamine as a Versatile Bipolar Host for Highly Efficient Blue, Orange, and White Organic Light-Emitting Diodes[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2012(28):15041-15047. |
| [18] | Fang, Y.-K.;Liu, C.-L.;Yang, G.-Y.;Chen, P.-C.;Chen, W.-C. .New donor-acceptor random copolymers with pendent triphenylamine and 1,3,4-oxadiazole for high-performance memory device applications[J].Macromolecules,2011(8):2604-2612. |
| [19] | Tsuchiya, K.;Sakakura, T.;Ogino, K. .Synthesis of triphenylamine copolymers and effect of their chemical structures on physical properties[J].Macromolecules,2011(13):5200-5208. |
| [20] | Leliège, A.;Blanchard, P.;Rousseau, T.;Roncali, J. .Triphenylamine/tetracyanobutadiene-based1 D-A-D π-conjugated systems as molecular donors for organic solar cells[J].Organic letters,2011(12):3098-3101. |
| [21] | Esteban, S.G.;De La Cruz, P.;Aljarilla, A.;Arellano, L.M.;Langa, F. .Panchromatic Push-Pull Chromophores based on Triphenylamine as Donors for Molecular Solar Cells[J].Organic letters,2011(19):5362-5365. |
| [22] | Paek, S.;Cho, N.;Cho, S.;Lee, J.K.;Ko, J. .Planar star-shaped organic semiconductor with fused triphenylamine core for solution-processed small-molecule organic solar cells and field-effect transistors[J].Organic letters,2012(24):6326-6329. |
| [23] | Takayuki Kitamura;Masaaki Ikeda;Koichiro Shigaki;Teruhisa Inoue;Neil A.Anderson;Xin Ai;Shozo Yanagida .Phenyl-Conjugated Oligoene Sensitizers for TiO2 Solar Cells[J].Chemistry of Materials,2004(9):1806-1812. |
| [24] | Hagberg DP;Edvinsson T;Marinado T;Boschloo G;Hagfeldt A;Sun LC .A novel organic chromophore for dye-sensitized nanostructured solar cells[J].Chemical communications,2006(21):2245-2247. |
| [25] | Lin JT;Chen PC;Yen YS;Hsu YC;Chou HH;Yeh MCP .Organic Dyes Containing Furan Moiety for High-Performance Dye-Sensitized Solar Cells[J].Organic letters,2009(1):97-100. |
| [26] | Vincenzo Barone;Maurizio Cossi .Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model[J].The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory,1998(11):1995-2001. |
| [27] | Frisch M J;Trucks G W;Schlegel H B.Gaussian 09,Revision A.02[M].Pittsburgh PA:Gaussian Inc,2009 |
| [28] | Hagfeldt, A.;Boschloo, G.;Sun, L.;Kloo, L.;Pettersson, H. .Dye-sensitized solar cells[J].Chemical Reviews,2010(11):6595-6663. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%