Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells

Journal of Molecular Modeling

Volumn 19, Issue 4, 2013, Pages 1553-1563

  Zhang, Cai Rong ^a   Liu, Li ^a   Zhe, Jian Wu ^b   Jin, Neng Zhi ^b   Yuan, Li Hua ^a   Chen, Yu Hong ^a   Wei, Zhi Qiang ^a   Wu, You Zhi ^a   Liu, Zi Jiang ^c   Chen, Hong Shan ^d  

^a LANZHOU UNIVERSITY OF TECHNOLOGY   (China)

^b Gansu Computing Center   (China)

^c LANZHOU CITY UNIVERSITY   (China)

^d NORTHWEST NORMAL UNIVERSITY   (China)

Author keywords

Absorption spectra; Density functional theory; Dye sensitized solar cells; Electronic structure; Organic dye sensitizer

Indexed keywords

DYE; INDOLINE DERIVATIVE; SOLVENT; TRIPHENYLAMINE DERIVATIVE; UNCLASSIFIED DRUG;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHROMATOPHORE; COMPARATIVE STUDY; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DEVICES; DIPOLE; DYE SENSITIZED SOLAR CELL; ELECTRON; MOLECULAR ELECTRONICS; OPTICS; OXIDATION; PRIORITY JOURNAL; REDUCTION; SENSITIZATION;

EID: 84876411962     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1723-6     Document Type: Article

References (81)

1. Oregan B, Gratzel M (1991) Nature 353:737-740
2. Gratzel M (2001) Nature 414:338-344
3. Gratzel M (2003) J Photochem Photobio C 4:145-153
4. Nazeeruddin MK, Klein C, Liska P, Gratzel M (2005) Coord Chem Rev 249:1460-1467
5. Li B, Wang L, Kang B, Wang P, Qiu Y (2006) Sol Energy Mater Sol Cells 90:549-573
6. Gratzel M (2009) Acc Chem Res 42:1788-1798
7. Mishra A, Fischer MKR, Bauerle P (2009) Angew Chem Int Ed 48:2474-2499
8. Ning ZJ, Tian H (2009) Chem Commun:5483-5495
9. Robertson N (2006) Angew Chem Int Ed 45:2338-2345
10. Zakeeruddin SM, Gratzel M (2009) Adv Funct Mater 19:2187-2202
11. Clifford JN, Martinez-Ferrero E, Viterisi A, Palomares E (2011) Chem Soc Rev 40:1635-1646
12. Gratzel M (2005) Inorg Chem 44:6841-6851
13. Nazeeruddin MK, Kay A, Rodicio I, Humphrybaker R, Muller E, Liska P, Vlachopoulos N, Gratzel M (1993) J Am Chem Soc 115:6382-6390
14. Nazeeruddin MK, Pechy P, Renouard T, Zakeeruddin SM, Humphry-Baker R, Comte P, Liska P, Cevey L, Costa E, Shklover V, Spiccia L, Deacon GB, Bignozzi CA, Gratzel M (2001) J Am Chem Soc 123:1613-1624
15. Chen XY, Guo JH, Peng XJ, Guo M, Xu YQ, Shi L, Liang CL, Wang L, Gao YL, Sun SG, Cai SM (2005) J Photochem Photobio A 171:231-236
16. Sayama K, Tsukagoshi S, Mori T, Hara K, Ohga Y, Shinpou A, Abe Y, Suga S, Arakawa H (2003) Sol Energy Mater Sol Cells 80:47-71
17. Wu WJ, Hua JL, Jin YH, Zhan WH, Tian H (2008) Photochem Photobio Sci 7:63-68
18. Chen YS, Li C, Zeng ZH, Wang WB, Wang XS, Zhang BW (2005) J Mater Chem 15:1654-1661
19. Wang ZS, Li FY, Huang CH (2001) J Phys Chem B 105:9210-9217
20. Liang M, Xu W, Cai FS, Chen PQ, Peng B, Chen J, Li ZM (2007) J Phys Chem C 111:4465-4472
21. Shen P, Tang YH, Jiang SH, Chen HJ, Zheng XY, Wang XY, Zhao B, Tan ST (2011) Org Electron 12:125-135
22. Cappel UB, Karlsson MH, Pschirer NG, Eickemeyer F, Schoneboom J, Erk P, Boschloo G, Hagfeldt A (2009) J Phys Chem C 113:14595-14597
23. Jiao CJ, Zu NN, Huang KW, Wang P, Wu JS (2011) Org Lett 13:3652-3655
24. Li C, Schoneboom J, Liu ZH, Pschirer NG, Erk P, Herrmann A, Mullen K (2009) Chem Eur J 15:878-884
25. Li C, Yum JH, Moon SJ, Herrmann A, Eickemeyer F, Pschirer NG, Erk P, Schoeboom J, Mullen K, Gratzel M, Nazeeruddin MK (2008) Chemsuschem 1:615-618
26. Tian H, Liu PH, Zhu WH, Gao EQ, Da-Jun WA, Cai SM (2000) J Mater Chem 10:2708-2715
27. Hara K, Sato T, Katoh R, Furube A, Ohga Y, Shinpo A, Suga S, Sayama K, Sugihara H, Arakawa H (2003) J Phys Chem B 107:597-606
28. Koops SE, Barnes PRF, O'Regan BC, Durrant JR (2010) J Phys Chem C 114:8054-8061
29. Li XG, Lu HJ, Wang SR, Guo JJ, Li J (2011) Prog Chem 23:569-588
30. Campbell WM, Burrell AK, Officer DL, Jolley KW (2004) Coord Chem Rev 248:1363-1379
31. Hsieh CP, Lu HP, Chiu CL, Lee CW, Chuang SH, Mai CL, Yen WN, Hsu SJ, Diau EWG, Yeh CY (2010) J Mater Chem 20:1127-1134
32. Imahori H, Umeyama T, Ito S (2009) Acc Chem Res 42:1809-1818
33. Lee CW, Lu HP, Lan CM, Huang YL, Liang YR, Yen WN, Liu YC, Lin YS, Diau EWG, Yeh CY (2009) Chem Eur J 15:1403-1412
34. Pasunooti KK, Song JL, Chai H, Amaladass P, Deng WQ, Liu XW (2011) J Photochem Photobio A 218:219-225
35. Wu SL, Lu HP, Yu HT, Chuang SH, Chiu CL, Lee CW, Diau EWG, Yeh CY (2010) Energy Environ Sci 3:949-955
36. Geiger T, Kuster S, Yum JH, Moon SJ, Nazeeruddin MK, Gratzel M, Nuesch F (2009) Adv Funct Mater 19:2720-2727
37. Paek S, Choi H, Kim C, Cho N, So S, Song K, Nazeeruddin MK, Ko J (2011) Chem Commun 47:2874-2876
38. Silvestri F, Lopez-Duarte I, Seitz W, Beverina L, Martinez-Diaz MV, Marks TJ, Guldi DM, Pagani GA, Torres T (2009) Chem. Commun: 4500-4502
39. Cheng HM, Hsieh WF (2010) Nanotechnology 21: 485202 485202
40. Kuang D, Uchida S, Humphry-Baker R, Zakeeruddin SM, Gratzel M (2008) Angew Chem Int Ed 47:1923-1927
41. Zhang XH, Li C, Wang WB, Cheng XX, Wang XS, Zhang BW (2007) J Mater Chem 17:642-649
42. Yella A, Lee H-W, Tsao HN, Yi C, Chandiran AK, Nazeeruddin MK, Diau EW-G, Yeh C-Y, Zakeeruddin SM, Grätzel M (2011) Science 334:629-634
43. Horiuchi T, Miura H, Uchida S (2003) Chem Commun: 3036-3037
44. Horiuchi T, Miura H, Sumioka K, Uchida S (2004) J Am Chem Soc 126:12218-12219
45. Dentani T, Kubota Y, Funabiki K, Jin J, Yoshida T, Minoura H, Miura H, Matsui M (2009) New J Chem 33:93-101
46. Tanaka H, Takeichi A, Higuchi K, Motohiro T, Takata M, Hirota N, Nakajima J, Toyoda T (2009) Sol Energy Mater Sol Cells 93:1143-1148
47. Ito S, Zakeeruddin SM, Humphry-Baker R, Liska P, Charvet R, Comte P, Nazeeruddin MK, Pechy P, Takata M, Miura H, Uchida S, Gratzel M (2006) Adv Mater 18:1202-1205
48. Howie WH, Claeyssens F, Miura H, Peter LM (2008) J Am Chem Soc 130:1367-1375
49. Snaith HJ, Petrozza A, Ito S, Miura H, Gratzel M (2009) Adv Funct Mater 19:1810-1818
50. Zhang Z, Chen P, Murakami TN, Zakeeruddin SM, Gratzel M (2008) Adv Funct Mater 18:341-346
51. Ito S, Miura H, Uchida S, Takata M, Sumioka K, Liska P, Comte P, Pechy P, Gratzel M (2008) Chem Commun: 5194-5196
52. Jose R, Kumar A, Thavasi V, Fujihara K, Uchida S, Ramakrishna S (2008) Appl Phys Lett 93: 023125 023125
53. Le Bahers T, Pauporte T, Scalmani G, Adamo C, Ciofini I (2009) Phys Chem Chem Phys 11:11276-11284
54. Ning ZJ, Zhang Q, Wu WJ, Pei HC, Liu B, Tian H (2008) J Org Chem 73:3791-3797
55. Preat J, Michaux C, Jacquemin D, Perpete EA (2009) J Phys Chem C 113:16821-16833
56. Xu W, Peng B, Chen J, Liang M, Cai F (2008) J Phys Chem C 112:874-880
57. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Lzmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Lyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09. Gaussian Inc, Wallingford, CT
58. Adamson RD, Dombroski JP, Gill PMW (1999) J Comput Chem 20:921-927
59. Becke AD (1988) Phys Rev A 38:3098-3100
60. Becke AD (1993) J Chem Phys 98:5648-5652
61. Lee CT, Yang WT, Parr RG (1988) Phys Rev B 37:785-789
62. Adamo C, Barone V (1999) J Chem Phys 110:6158-6170
63. Yanai T, Tew DP, Handy NC (2004) Chem Phys Lett 393:51-57
64. Cossi M, Barone V (2000) J Phys Chem A 104:10614-10622
65. Xu J, Wang L, Liang G, Bai Z, Wang L, Xu W, Shen X (2011) Spectrochim Acta Part A 78:287-293
66. Xu J, Zhang H, Wang L, Liang G, Wang L, Shen X, Xu W (2010) Chem Monthly 141:549-555
67. Xu J, Zhu L, Wang L, Liu L, Bai Z, Wang L, Xu W (2012) J Mol Model 18:1767-1777
68. Zhang CR, Liu ZJ, Chen YH, Chen HS, Wu YZ, Yuan LH (2009) J Mol Struct(Theochem) 899:86-93
69. Zhang CR, Liu ZJ, Chen YH, Chen HS, Wu YZ, Feng WJ, Wang DB (2010) Curr Appl Phys 10:77-83
70. Zhang CR, Chen HS, Chen YH, Wei ZQ, Pu ZS (2008) Acta Phys Chim Sin 24:1353-1358
71. Preat J, Michaux C, Jacquemin D, Perpète EA (2009) J Phys Chem C 113:16821-16833
72. Zhang X, Zhang JJ, Xia YY (2008) J Photochem Photobio A 194:167-172
73. De Angelis F, Fantacci S, Selloni A, Grätzel M, Nazeeruddin MK (2007) Nano Lett 7:3189-3195
74. Wang ZS, Huang YY, Huang CH, Zheng J, Cheng HM, Tian SJ (2000) Synth Met 114:201-207
75. Christiansen O, Gauss J, Stanton JF (1999) Chem Phys Lett 305:147-155
76. Preat J, Jacquemin D, Wathelet V, André J-M, Perpète EA (2007) Chem Phys 335:177-186
77. Marcus RA (1993) Rev Mod Phys 65:599-610
78. Fan W, Tan D, Deng W-Q (2012) Chem Phys Chem 13:2051-2060
79. Asbury JB, Wang Y-Q, Hao E, Ghosh HN, Lian T (2001) Res Chem Intermed 27:393-406
80. Katoh R, Furube A, Yoshihara T, Hara K, Fujihashi G, Takano S, Murata S, Arakawa H, Tachiya M (2004) J Phys Chem B 108:4818-4822
81. Boschloo G, Hagfeldt A (2009) Acc Chem Res 42:1819-1826