Citation: ZHAN Wei-Shen, PAN Shi, WANG Qiao, LI Hong, ZHANG Yi. Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells[J]. Acta Physico-Chimica Sinica, ;2012, 28(01): 78-84. doi: 10.3866/PKU.WHXB20122878 shu

Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells

1.
Institute of Near-Field Optics and Nanotechnology, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China

Received Date: 10 June 2011
Available Online: 9 November 2011

The molecular structures, UV-Vis absorption spectra, and energy level structures of the dyes D-SS and D-ST were simulated using density functional theory, time-dependent density functional theory (TDDFT), and natural bond orbital analysis, which provided the physical mechanisms of dye-sensitized solar cells (DSSCs) containing D-ST and D-SS. The UV-Vis absorption spectrum of D-SS showed a significant red shift compared with that of D-ST and the molar absorption coefficient of D-SS was higher than that of D-ST. D-SS molecules should have a higher solar radiation photon-harvesting ability than D-ST molecules, but the energy level of the highest occupied molecular orbital (HOMO) of D-SS was higher than the redox energy level of the electrolyte (I^-/I₃^-). As a result, an optically excited D-SS molecule cannot be successfully recovered by accepting an electron from the electrolyte after being oxidized by injecting an electron towards the TiO₂ electrode. This limits the photon harvesting ability of D-SS molecules, and thereby significantly decreases the photovoltaic properties and energy conversion efficiency of DSSCs containing D-SS. This allows the photovoltaic properties of DSSCs containing D-SS to be understood, especially why its photovoltaic energy conversion efficiency is lower than that of DSSCs containing D-ST. The position of the HOMO energy level of dye-sensitized molecules is very important for the operation of DSSCs, and that of the organic sensitizer molecules used in DSSCs must be lower than the redox energy level of the electrolyte.
- Density functional theory,
- Time-dependent density functional theory,
- Dye-sensitized solar cells,
- Molecular simulation,
- Electronic structure,
- Absorption spectrum,
- Energy level
1. [1]
  (1) O'Regan, B.; Grätzel, M. Nature 1991, 353, 737.
2. [2]
  (2) Grätzel, M. J. Photochem. Photobiol. C 2003, 4, 145.
3. [3]
  (3) Grätzel, M. J. Photochem. Photobiol. A 2004, 164, 3.
4. [4]
  (4) Nazeeruddin, M. K.; Klein, C.; Liska, P.; Grätzel, M. Coord. Chem. Rev. 2005, 249, 1460.
5. [5]
  (5) Grätzel, M. Inorg. Chem, 2005, 44, 6841.
6. [6]
  (6) Peter, L. M. Phys. Chem. Chem. Phys. 2007, 9, 2630.
7. [7]
  (7) Wang, Z. S.; Cui, Y.; Dan-oh, Y.; Kasada, C.; Shinpo, A.; Hara, K. J. Phys. Chem. C 2007, 111, 7224.
8. [8]
  (8) Chen, R.; Yang, X.; Tian, H.; Sun, L. C. J. Photochem. Photobiol. A-Chem. 2007, 189, 295.
9. [9]
  (9) Tian, H.; Yang, X.; Chen, R.; Pan, Y.; Li, L.; Hagfeldt, A.; Sun, L. C. Chem. Commun. 2007, No. 36, 3741.
10. [10]
  (10) Kim, S.; Kim, D.; Choi, H.; Kang, M. S.; Song, K.; Kang, S. O.; Ko, J. Chem. Commun. 2008, No. 40, 4951.
11. [11]
  (11) Ito, S.; Miura, H.; Uchida, S.; Takata, M.; Sumioka, K.; Liska, P.; Comte, P.; Péchy, P.; Grätzel, M. Chem. Commun. 2008, No. 41, 5194.
12. [12]
  (12) Li, C.; Yum, J. H.; Moon, S. J.; Herrmann, A.; Eickemeyer, F.; Pschirer, N. G.; Erk, P.; Schöneboom, J.; Müllen, K.; Grätzel, M.; Nazeeruddin, M. K. ChemSusChem 2008, 1, 615.
13. [13]
  (13) Jin, Y.; Hua, J.;Wu,W.; Ma, X.; Meng, F. Synth. Met. 2008, 158, 64.
14. [14]
  (14) Burke, A.; Ito, S.; Snaith, H.; Bach, U.; Kwiatkowski, J.; Grätzel, M. Nano Lett. 2008, 8, 977.
15. [15]
  (15) Hagberg, D. P.; Marinado, T.; Karlsson, K. M.; Nonomura, K.; Qin, P.; Boschloo, G.; Brinck, T.; Hagfeldt, A.; Sun, L. C. J. Org. Chem. 2007, 72, 9550.
16. [16]
  (16) Qin, P.; Yang, X.; Chen, R.; Sun, L. C.; Marinado, T.; Edvinsson, T.; Boschloo, G.; Hagfeldt, A. J. Phys. Chem. C 2007, 111, 1853.
17. [17]
  (17) Boschloo, G.; Marinado, T.; Nonomura, K.; Edvinsson, T.; Agrios, A. G.; Hagberg, D. P.; Sun, L. C.; Quintana, M.; Karthikeyan, C. S.; Thelakkat, M.; Hagfeldt, A. Thin Solid Films 2008, 516, 7214.
18. [18]
  (18) Yen, Y. S.; Hsu, Y. C.; Lin, J. T.; Chang, C.W.; Hsu, C. P.; Yin, D. J. J. Phys. Chem. C 2008, 112, 12557.
19. [19]
  (19) Balanay, M. P.; Kim, D. H. Phys. Chem. Chem. Phys. 2008, 10, 5121.
20. [20]
  (20) Ooyama, Y.; Harima, Y. Eur. J. Org. Chem. 2009, No. 18, 2903.
21. [21]
  (21) Rochford, J.; Chu, D.; Hagfeldt, A.; Galoppini, E. J. Am. Chem. Soc. 2007, 129, 4655.
22. [22]
  (22) Chen, R.; Yang, X.; Tian, H.;Wang, X.; Hagfeldt, A.; Sun, L. C. Chem. Mater. 2007, 19, 4007.
23. [23]
  (23) Li, G.; Jiang, K J.; Li, Y. F.; Li, S. L.; Yang, L. M. J. Phys. Chem. C 2008, 112, 11591.
24. [24]
  (24) Marinado, T.; Hagberg, D. P.; Hedlund, M.; Edvinsson, T.; Johansson, E. M. J.; Boschloo, G.; Rensmo, H.; Brinck, T.; Sun, L. C.; Hagfeldty, A. Phys. Chem. Chem. Phys. 2009, 11, 133.
25. [25]
  (25) Chen, Z.; Li, F.; Huang, C. H. Curr. Org. Chem. 2007, 11, 1241.
26. [26]
  (26) Tsai, M. S.; Hsu, Y. C.; Lin, J. T.; Chen, H. C.; Hsu, C. P. J. Phys. Chem. C 2007, 111, 18785.
27. [27]
  (27) Choi, H.; Lee, J. K.; Song, K. H.; Song, K.; Kang, S. O.; Ko, J. Tetrahedron 2007, 63, 1553.
28. [28]
  (28) Zhao, G. J.; Chen, R. K.; Sun, M. T.; Liu, J. Y.; Li, G. Y.; Gao, Y. L.; Han, K. L.; Yang, X. C.; Sun, L. C. Chem. Eur. J. 2008, 14, 6935.
29. [29]
  (29) Zhao, G. J.; Liu, J. Y.; Zhou, L. C.; Han, K. L. J. Phys. Chem. B 2007, 111, 8940.
30. [30]
  (30) Zhao, G. J.; Han, K. L. Biophys. J. 2008, 94, 38.
31. [31]
  (31) Kurashige, Y.; Nakajima, T.; Kurashige, S.; Hirao, K.; Nishikitani, Y. J. Phys. Chem. A 2007, 111, 5544.
32. [32]
  (32) Zhang, X.; Zhang, J. J.; Xia, Y. Y. J. Photochem. Photobiol. A-Chem. 2008, 194, 167.
33. [33]
  (33) Li, S. L.; Jiang, K. J.; Shao, K. F.; Yang, L. M. Chem. Commun. 2006, No. 26, 2792.
34. [34]
  (34) Sayama, K. Tsuka shi, S.; Mori, T.; Hara, K.; Ohga, Y.; Shinpo, A.; Abe, Y.; Suga, S.; Arakawa, H. Sol. Energy Mater. Sol. Cells 2003, 80, 47.
35. [35]
  (35) De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K. Chem. Phys. Lett. 2005, 415, 115.
36. [36]
  (36) Xu, Y.; Chen,W. K.; Cao, M. J.; Liu, S. H.; Li, J. Q.; Philippopoulos, A. I.; Falaras, P. Chem. Phys. 2006, 330, 204.
37. [37]
  (37) Sun, J.; Song, J.; Zhao, Y.; Liang,W. Z. J. Chem. Phys. 2007, 127, 234107.
38. [38]
  (38) Wang, Y. L.;Wu, G. S. Acta Phys. -Chim. Sin. 2008, 24, 552. [王溢磊, 吴国是. 物理化学学报, 2008, 24, 552.]
39. [39]
  (39) Li, H. X.; Pan, S. J.;Wang, X. F.; Xiao, T. Chin. J. Chem. Phys. 2008, 21, 263.
40. [40]
  (40) Zhang, C. R.;Wu, Y. Z.; Chen, Y. H.; Chen, H. S. Acta Phys. -Chim. Sin. 2009, 25, 53. [张材荣, 吴有智, 陈玉红, 陈宏善. 物理化学学报, 2009, 25, 53.]
41. [41]
  (41) Zhan,W. S.; Pan, S.; Li, Y. Z.; Chen, M. D. Acta Phys. -Chim. Sin. 2009, 25, 2087. [詹卫伸, 潘石, 李源作, 陈茂笃. 物理化学学报, 2009, 25, 2087.]
42. [42]
  (42) Sobolewski, A. L.; Domcke,W. J. Phys. Chem. A 1999, 103, 4494.
43. [43]
  (43) Sobolewski, A. L.; Domcke,W. J. Phys. Chem. A 2004, 108, 10917.
44. [44]
  (44) Sobolewski, A. L.; Domcke,W.; Hättig, C. J. Phys. Chem. A 2006, 110, 6301.
45. [45]
  (45) Zhao, G. J.; Han, K. L. J. Phys. Chem. A 2007, 111, 2469.
46. [46]
  (46) Zhao, G. J.; Han, K. L. J. Phys. Chem. A 2007, 111, 9218.
47. [47]
  (47) Wang, Y. L.;Wu, G. S. Acta Phys. -Chim. Sin. 2007, 23, 1831. [王溢磊, 吴国是. 物理化学学报, 2007, 23, 1831.]
48. [48]
  (48) Zhang, C. R.; Liu, Z. J.; Chen, Y. H.; Chen, H. S.;Wu, Y. Z.; Yuan, L. H. J. Mol. Struct.-Theochem 2009, 899, 86.
49. [49]
  (49) Zhan,W. S.; Pan, S.; Li, Y. Z.; Chen, M. D. Acta Phys. -Chim. Sin. 2010, 26, 1408. [詹卫伸, 潘石, 李源作, 陈茂笃. 物理化学学报, 2010, 26, 1408.]
50. [50]
  (50) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03, Revision C.02; Gaussian Inc.: Pittsburgh, PA, 2003.
51. [51]
  (51) Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
52. [52]
  (52) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
53. [53]
  (53) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
54. [54]
  (54) Bene, J. E. D.; Person,W. B.; Szczepaniak, K. J. Phys. Chem. 1995, 99, 10705.
55. [55]
  (55) Hertwig, R. H.; Koch,W. Chem. Phys. Lett. 1997, 268, 345.
56. [56]
  (56) Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180.
57. [57]
  (57) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51.
58. [58]
  (58) Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.
59. [59]
  (59) Klamt, A. J. Phys. Chem. 1995, 99, 2224.
60. [60]
  (60) Klamt, A. J. Phys. Chem. 1996, 100, 3349.
61. [61]
  (61) Reed, A. E.;Weinstock, R. B.;Weinhold, F. J. Chem. Phys. 1985, 83, 735.
62. [62]
  (62) Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
63. [63]
  (63) Foresman, J. B.; Keith, T. A.;Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
64. [64]
  (64) Cossi, M.; Barone, V.; Mennucci, B.; Tomasi, J. Chem. Phys. Lett. 1998, 286, 253.
65. [65]
  (65) Klamt, A.; Jonas, V.; Bürger, T.; Lohrenz, J. C.W. J. Phys. Chem. A 1998, 102, 5074.
66. [66]
  (66) Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669.
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Xincan Zhou , Xueyao Wang , Xiaokang Chen , Di Lan , Yuting Gao , Xiaoxia Wang , Daohao Li , Shuchao Zhang , Lijie Zhang , Guanglei Wu . Charge redistribution on Pd mediated by electronically asymmetric carbon for boosting ethanol oxidation. Acta Physico-Chimica Sinica, 2026, 42(7): 100287-. doi: 10.1016/j.actphy.2026.100287
3. [3]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
4. [4]
  Heng Zhang , Ying Ma , Shiling Yuan . Machine Learning-based Prediction of Antifouling Performance in Polymer Materials: An Integrated Molecular Simulation Experiment. University Chemistry, 2026, 41(1): 346-353. doi: 10.12461/PKU.DXHX202506015
5. [5]
  Feng Zheng , Ruxun Yuan , Xiaogang Wang . “Research-Oriented” Comprehensive Experimental Design in Polymer Chemistry: the Case of Polyimide Aerogels. University Chemistry, 2024, 39(10): 210-218. doi: 10.12461/PKU.DXHX202404027
6. [6]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
7. [7]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
8. [8]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
9. [9]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
10. [10]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . Accelerated Interfacial Electron Transfer in Perovskite Solar Cell by Ammonium Hexachlorostannate Modification and fs-TAS Investigation. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-0. doi: 10.3866/PKU.WHXB202402006
11. [11]
  Shuangshuang Mao , Juhua Luo , Bingjie Han , Jiahuan Shi , Yujia Gu . Covalent organic framework-derived Fe₃C/NC/TiO₂ heterostructures for high-performance electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(7): 100290-. doi: 10.1016/j.actphy.2026.100290
12. [12]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
13. [13]
  Huiwei Ding , Bo Peng , Zhihao Wang , Qiaofeng Han . Advances in Metal or Nonmetal Modification of Bismuth-Based Photocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2305048-0. doi: 10.3866/PKU.WHXB202305048
14. [14]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
15. [15]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
16. [16]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
17. [17]
  Fengying Zhang , Yanglin Mei , Yuman Jiang , Shenshen Zheng , Kaibo Zheng , Ying Zhou . Research progress of transient absorption spectroscopy in solar energy conversion and utilization. Acta Physico-Chimica Sinica, 2025, 41(9): 100118-0. doi: 10.1016/j.actphy.2025.100118
18. [18]
  Chenxu Gong , Weizhen Wang , Ruiying Zhang , Wenfeng Wang , Yuanming Li , Yaofeng Yuan , Keyin Ye . Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene. University Chemistry, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076
19. [19]
  Ying Liang , Yuheng Deng , Shilv Yu , Jiahao Cheng , Jiawei Song , Jun Yao , Yichen Yang , Wanlei Zhang , Wenjing Zhou , Xin Zhang , Wenjian Shen , Guijie Liang , Bin Li , Yong Peng , Run Hu , Wangnan Li . Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells. Acta Physico-Chimica Sinica, 2025, 41(9): 100098-0. doi: 10.1016/j.actphy.2025.100098
20. [20]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026

Get Citation

PDF

XML

Metrics

PDF Downloads(1028)
Abstract views(3833)
HTML views(31)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142