DFT and TD-DFT study on structure and properties of organic dye sensitizer TA-St-CA

Current Applied Physics

Volumn 10, Issue 1, 2010, Pages 77-83

  Zhang, Cai Rong ^a   Liu, Zi Jiang ^b,c   Chen, Yu Hong ^a   Chen, Hong Shan ^d   Wu, You Zhi ^a   Feng, WangJun ^a   Wang, Dao Bin ^a  

^a LANZHOU UNIVERSITY OF TECHNOLOGY   (China)

^b INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^c LANZHOU CITY UNIVERSITY   (China)

^d NORTHWEST NORMAL UNIVERSITY   (China)

Author keywords

Absorption spectra; Density functional theory; Dye sensitizer; Electronic structure

Indexed keywords

ABSORPTION BAND; DFT STUDY; DYE SENSITIZER; DYE-SENSITIZED SOLAR CELL; ELECTRON DONOR ACCEPTORS; ELECTRONIC ABSORPTION SPECTRA; ENERGY LEVEL; HYBRID FUNCTIONALS; HYPER-POLARIZABILITY; INTERFACIAL ELECTRON TRANSFER; INTRA-MOLECULAR ELECTRON TRANSFER; LOWEST UNOCCUPIED MOLECULAR ORBITAL; ORGANIC DYE; OSCILLATOR STRENGTHS; PHENYLENEVINYLENE; PHOTOINDUCED ELECTRON-TRANSFER PROCESS; POLARIZABILITIES; SEMICONDUCTOR CONDUCTION; STRUCTURE AND PROPERTIES; TIME-DEPENDENT DFT; UV REGION;

ABSORPTION; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; CHROMOPHORES; ELECTRIC EXCITATION; ELECTRON MOBILITY; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; MOLECULAR ORBITALS; PROBABILITY DENSITY FUNCTION; SOLAR CELLS; SOLAR ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 69249205593     PISSN: 15671739     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cap.2009.04.018     Document Type: Article

References (64)

1. Li B., Wang L., Kang B., Wang P., and Qiu Y. Sol. Energy Mater. Sol. Cells 90 (2006) 549
2. O'Regan B., and Grätzel M. Nature 353 (1991) 737
3. Grätzel M. J. Photochem. Photobiol. C 4 (2003) 145
4. Grätzel M. J. Photochem. Photobiol. A 164 (2004) 3
5. Nazeeruddin M.K., Klein C., Liska P., and Grätzel M. Coord. Chem. Rev. 249 (2005) 1460
6. Dittrich T., Neumann B., and Tributsch H. J. Phys. Chem. C 111 (2007) 2265
7. Liu X.Z., Luo Y.H., Li H., Fan Y.Z., Yu Z.X., Lin Y., Chen L.Q., and Meng Q.B. Chem. Commun. 27 (2007) 2847
8. Xia J.B., Li F.Y., Yang H., Li X.H., and Huang C.H.J. Mater. Sci. 42 (2007) 6412
9. Li M.X., Zhou X.B., Xia H., Zhang H.X., Pan Q.J., Liu T., Fu H.G., and Sun C.C. Inorg. Chem. 47 (2008) 2312
10. Müller E., Liska P., Vlachopoulos N., and Grätzel M. J. Am. Chem. Soc. 115 (1993) 6382
11. Nazeeruddin M.K., Péchy P., Renouard T., Zakeeruddin S.M., Humphry-Baker R., Comte P., Liska P., Cevey L., Costa E., Shklover V., Spiccia L., Deacon G.B., Bignozzi C.A., and Grätzel M. J. Am. Chem. Soc. 123 (2001) 1613
12. Grätzel M. Inorg. Chem. 44 (2005) 6841
13. Hara K., Sato T., Katoh R., Furube A., Ohga Y., Shinpo A., Suga S., Sayama K., Sugihara H., and Arakawa H. J. Phys. Chem. B 107 (2003) 597
14. Zhang X.H., Li C., Wang W.B., Cheng X.X., Wang X.S., and Zhang B.W. J. Mater. Chem. 17 (2007) 642 (and reference therein)
15. Liang M., Xu W., Cai F., Chen P., Peng B., Chen J., and Li Z. J. Phys. Chem. C 111 (2007) 4465 (and reference therein)
16. Xu W., Peng B., Chen J., Liang M., and Cai F. J. Phys. Chem. C 112 (2008) 874
17. De Angelis F., Fantacci S., and Selloni A. Chem. Phys. Lett. 389 (2004) 204
18. De Angelis F., Fantacci S., Selloni A., and Nazeeruddin M.K. Chem. Phys. Lett. 415 (2005) 115
19. Xu Y., Chen W.K., Cao M.J., Liu S.H., Li J.Q., Philippopoulos A.I., and Falaras P. Chem. Phys. 330 (2006) 204
20. Nazeeruddin M.K., De Angelis F., Fantacci S., Selloni A., Viscardi G., Liska P., Ito S., Takeru B., and Grätzel M. J. Am. Chem. Soc. 127 (2005) 16835
21. De Angelis F., Fantacci S., Selloni A., Grätzel M., and Nazeeruddin M.K. Nano Lett. 10 (2007) 3189
22. De Angelis F., Fantacci S., Selloni A., Nazeeruddin M.K., and Grätzel M. J. Am. Chem. Soc. 129 (2007) 14156
23. De Angelis F., Fantacci S., and Selloni A. Nanotechnology 19 (2008) 424002
24. Di Censo D., Fantacci S., De Angelis F., Klein C., Evans N., Kalyanasundaram K., Bolink H.J., Grätzel M., and Nazeeruddin M.K. Inorg. Chem. 47 (2008) 980
25. Kurashige Y., Nakajima T., Kurashige S., Hirao K., and Nishikitani Y. J. Phys. Chem. A 111 (2007) 5544
26. Balanay M.P., and Kim D.H. Phys. Chem. Chem. Phys. 10 (2008) 5121
27. Persson P., and Lundqvist M.J. J. Phys. Chem. B 109 (2005) 11918
28. Persson P., Lundqvist M.J., Ernstorfer R., Goddard III W.A., and Willig F. J. Chem. Theory Comput. 2 (2006) 441
29. Lundqvist M.J., Nisling M., Lunell S., Åkermark B., and Persson P. J. Phys. Chem. B 110 (2006) 20513
30. Nilsing M., Persson P., Lunell S., and Ojamäe L. J. Phys. Chem. C 111 (2007) 12116
31. Duncan W.R., and Prezhdo O.V. Annu. Rev. Phys. Chem. 58 (2007) 143
32. Duncan W.R., and Prezhdo O.V. J. Am. Chem. Soc. 130 (2008) 9756
33. Rego L.G.C., and Batista V.S. J. Am. Chem. Soc. 125 (2003) 7989
34. Guo Z.Y., Zhao Y., Liang W.Z., and Chen G.H. J. Phys. Chem. C 112 (2008) 16655
35. Kondov I., Čĺžek M., Benesch C., Wang H.B., and Thoss M. J. Phys. Chem. C 111 (2007) 11970
36. Robertson N. Angew. Chem. Int. Ed. 45 (2006) 2338
37. Hwang S., Lee J.H., Park C., Lee H., Kim C., Park C., Lee M., Lee W., Park J., Kim K., Park N., and Kim C. Chem. Commun. (2007) 4887
38. Hagberg D.P., Edvinsson T., Marinado T., Boschloo G., Hagfeldt A., and Sun L.C. Chem. Commun. (2006) 2245
39. Stratmann R.E., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 109 (1998) 8218
40. Casida M., Jamorski E.C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439
41. Hirata S., and Head-Gordon M. Chem. Phys. Lett. 302 (1999) 375
42. Gaussian 03, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.
43. Becke A.D. J. Chem. Phys. 98 (1993) 5648
44. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
45. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
46. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396
47. Adamo C., and Barone V. J. Chem. Phys. 108 (1998) 664
48. Barone V., and Cossi M. J. Phys. Chem. A 102 (1998) 1995
49. Cossi M., Rega N., Scalmani G., and Barone V. J. Comput. Chem. 24 (2003) 669
50. Sun J., Song J., Zhao Y., and Liang W.Z. J. Chem. Phys. 127 (2007) 234107
51. Zhang C.R., Chen Y.H., Pu Z.S., Wei Z.Q., Wang D.B., Wu Y.Z., and Chen H.S. J. At. Mol. Phys. 25 (2008) 1241
52. Kim S., Lee J.K., Kang S.O., Ko J., Yum J.-H., Fantacci S., De Angelis F., Di Censo D., Nazeeruddin M.K., and Grätzel M. J. Am. Chem. Soc. 128 (2006) 16701
53. Choi H., Lee J.K., Song K., Kang S.O., and Ko J. Tetrahedron 63 (2007) 3115
54. Zhang C.R., Wu Y.Z., Chen Y.H., and Chen H.S. Acta Phys. Chim. Sin. 25 (2009) 53
55. Jung I., Lee J.K., Song K.H., Song K., Kang S.O., and Ko J. J. Org. Chem. 72 (2006) 3652
56. Thomas K.R.J., Lin J.T., Hsu Y.C., and Ho K.C. Chem. Commun. (2005) 4098
57. Barolo C., Nazeeruddin M.K., Fantacci S., Censo D.D., Comte P., Liska P., Viscardi G., Quagliotto P., De Angelis F., Ito S., and Grätzel M. Inorg. Chem. 45 (2006) 4642
58. Waston D.F., and Meyer G.J. Annu. Rev. Phys. Chem. 56 (2005) 119
59. Christiansen O., Gauss J., and Stanton J.F. Chem. Phys. Lett. 305 (1999) 147
60. Wang Z.S., Huang Y.Y., Huang C.H., Zheng J., Cheng H.M., and Tian S.J. Synth. Met. 114 (2000) 201
61. Zhang C.R., Liu Z.J., Chen Y.H., Chen H.S., Wu Y.Z., and Yuan L.H. J. Mol. Struct. (THEOCHEM) 899 (2009) 86
62. Barolo C., Nazeeruddin Md.K., Fantacci S., Censo D.D., Comte P., Liska P., Viscardi G., Quaglitto P., De Angelis F., Ito S., and Grätzel M. Inorg. Chem. 45 (2006) 4642
63. Ghosh S., Chaitanya G.K., Bhanuprakash K., Nazeeruddin Md.K., Grätzel M., and Reddy P.Y. Inorg. Chem. 45 (2006) 7600
64. Komatsuzaki N.O., Kitao O., Yanagida M., Himeda Y., Sugihara H., and Kasuga K. New J. Chem. 30 (2006) 689