Citation:
HOU Li-Mei, WEN Zhi, LI Yin-Xiang, HU Hua-You, KAN Yu-He, SU Zhong-Min. Molecular Design of Indolizine Derivative as Sensitizers for Organic Dye-Sensitized Solar Cells[J]. Acta Physico-Chimica Sinica,
;2015, 31(8): 1504-1512.
doi:
10.3866/PKU.WHXB201505211
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Nine new D-π-A metal-free sensitizers INI1-INI9 with indolizino [3,4,5-ab] isoindole (INI) as electronic donor were investigated using the density functional theory (DFT) and time-dependent DFT calculations. Compared to D5 and D9, some major factors affecting the performance of the cell, including light harvesting, electron injection, dye regeneration, and charge recombination are taken into consideration. Calculations show that these novel INI-based sensitizers have an absorption maximum at 440-500 nm when π conjugated bridge attached at different position of aromatic ring and an excellent charge separation characters. INI2 shows better performance than that of D9 due to the theoretical maximum short-circuit current density of 13.26 mA·cm-2. Fortunately, condensed Fukui function calculation suggested that the INI2 be easiest to obtain due to a largest nucleophilic index at 2 position of INI aromatic ring. Based on the calculations of dyes adsorption on TiO2 cluster, indirect electron injection may be the main path from dye to TiO2 for INI2 and D5. Our calculations indicate that the INI dyes will be promising candidates for fabrication of the high performance dye-sensitized solar cells.
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[1]
(1) O'Regan, B.; Grätzel, M. Nature 1991, 353 (6346), 737. doi: 10.1038/353737a0
-
[2]
(2) Yella, A.; Lee, H. W.; Tsao, H. N.; Yi, C.; Chandiran, A. K.; Nazeeruddin, M. K.; Diau, E. W. G.; Yeh, C. Y.; Zakeeruddin, S. M.; Grätzel, M. Science 2011, 334 (6056), 629. doi: 10.1126/science.1209688
-
[3]
(3) Mishra, A.; Fischer, M. K. R.; Bäuerle, P. Angew. Chem. Int. Edit. 2009, 48 (14), 2474. doi: 10.1002/anie.v48:14
-
[4]
(4) He, J. J.; Chen, S. X.; Wang, T. T.; Zeng, H. P. Chin. J. Org. Chem. 2012, 32 (3), 472. [何俊杰, 陈舒欣, 王婷婷, 曾和平. 有机化学, 2012, 32 (3), 472.]
-
[5]
(5) Qu, S. Y.; Hua, J. L.; Tian, H. Sci. Sin. Chim. 2012, 42, 567. [瞿三寅, 花建丽, 田禾. 中国科学: 化学, 2012, 42, 567.]
-
[6]
(6) Pei, J.; Liang, M.; Chen, J.; Tao, Z. L.; Xu, W. Acta Phys. -Chim. Sin. 2008, 24, 1950. [裴娟, 梁茂, 陈军, 陶占良, 许炜. 物理化学学报, 2008, 24, 1950.] doi: 10.1016/S1872-1508(08)60077-7
-
[7]
(7) Wang, Z. S.; Cui, Y.; Hara, K.; Dan-oh, Y.; Kasada, C.; Shinpo, A. Adv. Mater. 2007, 19 (8), 1138. doi: 10.1002/adma. 200601020
-
[8]
(8) Sayama, K.; Hara, K.; Mori, N.; Satsuki, M.; Suga, S.; Tsuka shi, S.; Abe, Y.; Sugihara, H.; Arakawa, H. Chem. Commun. 2000, 13, 1173. doi: 10.1039/b001517m
-
[9]
(9) Wu, W. J.; Yang, J. B.; Hua, J. L.; Tang, J.; Zhang, L.; Long, Y. T.; Tian, H. J. Mater. Chem. 2010, 20 (9), 1772. doi: 10.1039/b918282a
-
[10]
(10) Martinez-Diaz, M. V.; de la Torre, G.; Torres, T. Chem. Commun. 2010, 46 (38), 7090. doi: 10.1039/c0cc02213f
-
[11]
(11) Amacher, A.; Yi, C.; Yang, J.; Bircher, M. P.; Fu, Y.; Cascella, M.; Gratzel, M.; Decurtins, S.; Liu, S. X. Chem. Commun. 2014, 50 (49), 6540. doi: 10.1039/C4CC02696A
-
[12]
(12) Geng, Y.; Pop, F.; Yi, C.; Avarvari, N.; Gratzel, M.; Decurtins, S.; Liu, S. X. New J. Chem. 2014, 38 (7), 3269. doi: 10.1039/c4nj00428k
-
[13]
(13) Chen, X. M.; Jia, C. Y.; Wan, Z. Q.; Yao, X. J. Acta Phys. -Chim. Sin. 2014, 30, 273. [陈喜明, 贾春阳, 万中全, 姚小军. 物理化学学报, 2014, 30, 273.] doi: 10.3866/PKU.WHXB 201311262
-
[14]
(14) Ito, S.; Zakeeruddin, S. M.; Humphry-Baker, R.; Liska, P.; Charvet, R.; Comte, P.; Nazeeruddin, M. K.; Péchy, P.; Takata, M.; Miura, H. Adv. Mater. 2006, 18 (9), 1202. doi: 10.1002/adma.200502540
-
[15]
(15) Wu, Y.; Marszalek, M.; Zakeeruddin, S. M.; Zhang, Q.; Tian, H.; Grätzel, M.; Zhu, W. Energy Environ. Sci. 2012, 5 (8), 8261. doi: 10.1039/c2ee22108j
-
[16]
(16) Mitsumori, T.; Bendikov, M.; Dautel, O.; Wudl, F.; Shioya, T.; Sato, H.; Sato, Y. J. Am. Chem. Soc. 2004, 126 (51), 16793. doi: 10.1021/ja049214x
-
[17]
(17) Hagberg, D. P.; Edvinsson, T.; Marinado, T.; Boschloo, G.; Hagfeldt, A.; Sun, L. Chem. Commun. 2006, 2245. doi: 10.1039/b603002e
-
[18]
(18) Hagberg, D. P.; Yum, J. H.; Lee, H.; De Angelis, F.; Marinado, T.; Karlsson, K. M.; Humphry-Baker, R.; Sun, L.; Hagfeldt, A.; Grätzel, M.; Nazeeruddin, M. K. J. Am. Chem. Soc. 2008, 130. doi: 10.1021/ja800066y
-
[19]
(19) Becke, A. D. J. Chem. Phys. 1993, 98 (7), 5648. doi: 10.1063/1.464913
-
[20]
(20) Perdew, J. P.; Burke, K.; Ernzerhof, M. Physical Review Letters 1996, 77 (18), 3865. doi: 10.1103/PhysRevLett.77.3865
-
[21]
(21) Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104 (21), 4811. doi: 10.1021/jp000497z
-
[22]
(22) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110 (15), 5121.
-
[23]
(23) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393 (1-3), 51. doi: 10.1016/j.cplett.2004.06.011
-
[24]
(24) Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120 (18), 8425. doi: 10.1063/1.1688752
-
[25]
(25) Chai, J. D.; Head- rdon, M. Phys. Chem. Chem. Phys. 2008, 10 (44), 6615. doi: 10.1039/b810189b
-
[26]
(26) Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102 (11), 1995. doi: 10.1021/jp9716997
-
[27]
(27) Lu, T.; Chen, F. J. Comput. Chem. 2012, 33 (5), 580. doi: 10.1002/jcc.v33.5
-
[28]
(28) Sanchez-de-Armas, R.; San Miguel, M. A.; Oviedo, J.; Sanz, J. F. Phys. Chem. Chem. Phys. 2012, 14 (1), 225. doi: 10.1039/C1CP22058F
-
[29]
(29) Zhang, J.; Li, H.B.; Sun, S. L.; Geng, Y.; Wu, Y.; Su, Z. M. J. Mater. Chem. 2012, 22 (2), 568. doi: 10.1039/C1JM13028E
-
[30]
(30) Zhang, J.; Kan, Y. H.; Li, H. B.; Geng, Y.; Wu, Y.; Su, Z. M. Dyes Pigments 2012, 95 (2), 313. doi: 10.1016/j.dyepig. 2012.05.020
-
[31]
(31) Pastore, M.; Angelis, F. D. ACS Nano 2009, 4 (1), 556. doi: 10.1021/nn901518
-
[32]
(32) Soler, J. M.; Artacho, E.; Gale; J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: -Condes. Matter 2002, 14 (11), 2745. doi: 10.1088/0953-8984/14/11/302
-
[33]
(33) Ordejón, P.; Artacho, E.; Soler, J. M. Phys. Rev. B 1996, 53 (16), R10441.
-
[34]
(34) Gratzel, M. Nature 2001, 414 (6861), 338.
-
[35]
(35) Cahen, D.; Hodes, G.; Grätzel, M.; Guillemoles, J. F.; Riess, I. J. Phys. Chem. B 2000, 104 (9), 2053. doi: 10.1021/jp993187t
-
[36]
(36) Kim, B. G.; Zhen, C. G.; Jeong, E. J.; Kieffer, J.; Kim, J. Adv. Funct. Mater. 2012, 22 (8), 1606. doi: 10.1002/adfm.v22.8
-
[37]
(37) Jacquemin, D.; Perpète, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. J. Chem. Theory. Comput. 2008, 4 (1), 123.
-
[38]
(38) Dreuw, A.; Head- rdon, M. J. Am. Chem. Soc. 2004, 126 (12), 4007. doi: 10.1021/ja039556n
-
[39]
(39) Fabian, J. Theor. Chem. Acc. 2001, 106 (3), 199. doi: 10.1007/s002140100250
-
[40]
(40) Laurent, A. D.; Jacquemin, D. Int. J. Quantum Chem. 2013, 113 (17), 2019. doi: 10.1002/qua.24438
-
[41]
(41) Pastore, M.; Mosconi, E.; De Angelis, F.; Grätzel, M. J. Phys. Chem. C 2010, 114 (15), 7205. doi: 10.1021/jp100713r
-
[42]
(42) Laurent, A. D.; Adamo, C.; Jacquemin, D. Phys. Chem. Chem. Phys. 2014, 16 (28), 14334. doi: 10.1039/c3cp55336a
-
[43]
(43) Zhan, W. S.; Pan, S.; Li Y. Z.; Chen, M. D. Acta Phys. -Chim. Sin. 2010, 26 (5), 1408. [詹卫伸, 潘石, 李源作, 陈茂笃. 物理化学学报, 2010, 26 (5), 1408.] doi: 10.1039/c3cp55336a
-
[44]
(44) Zhan, W. S.; Li, R.; Pan, S.; Guo, Y. N.; Zhang, Y. Acta Phys. -Chim. Sin. 2013, 29, 255. [詹卫伸, 李睿, 潘石, 郭英楠, 张毅. 物理化学学报, 2013, 29, 255.] doi: 10.3866/PKU.WHXB201211221
-
[45]
(45) Le Bahers, T.; Adamo, C.; Ciofini, I. J. Chem. Theory. Comput. 2011, 7 (8), 2498. doi: 10.1021/ct200308m
-
[46]
(46) Grätzel, M. Accounts Chem. Res. 2009, 42 (11), 1788. doi: 10.1021/ar900141y
-
[47]
(47) Vlachopoulos, N.; Liska, P.; Augustynski, J.; Grätzel, M. J. Am. Chem. Soc. 1988, 110 (4), 1216. doi: 10.1021/ja00212a033
-
[48]
(48) Jiao, Y.; Ma, W.; Meng, S. Chem. Phys. Lett. 2013, 586 , 97.
-
[49]
(49) Zhang, J. Z.; Zhang, J.; Li, H. B.; Wu, Y.; Xu, H. L.; Zhang, M.; Geng, Y.; Su, Z. M. J. Power Sources 2014, 267, 300.
-
[50]
(50) Ma, W.; Jiao, Y.; Meng, S. J. Phys. Chem. C 2014, 118 (30), 16447. doi: 10.1021/jp410982e
-
[51]
(51) Daeneke, T.; Mozer, A. J.; Uemura, Y.; Makuta, S.; Fekete, M.; Tachibana, Y.; Koumura, N.; Bach, U.; Spiccia, L. J. Am. Chem. Soc. 2012, 134 (41), 16925. doi: 10.1021/ja3054578
-
[52]
(52) Liu, S. B. Acta Phys. -Chim. Sin. 2009, 25, 590. [刘述斌. 物理化学学报, 2009, 25, 590.] doi: 10.3866/PKU.WHXB20090332
-
[53]
(53) Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106 (14), 4049. doi: 10.1021/ja00326a036
-
[54]
(54) Makedonas, C.; Mitsopoulou, C. A. European Journal of Inorganic Chemistry 2006, 2006 (3), 590.
-
[55]
(55) Clifford, J. N.; Palomares, E.; Nazeeruddin, M. K.; Grätzel, M.; Nelson, J.; Li, X.; Long, N. J.; Durrant, J. R. J. Am. Chem. Soc. 2004, 126 (16), 5225. doi: 10.1021/ja039924n
-
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