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International Letters of Chemistry, Physics and Astronomy
Volume 12

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DFT Studies on the Electronic Structures of 4-Methoxybenzonitrile Dye for Dye-Sensitized Solar Cell

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Abstract:

The geometries, electronic structures, polarizabilities and hyperpolarizabilities of organic dye sensitizer 4-methoxybenzonitrile was studied based on Ab Initio HF and Density Functional Theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-Vis) spectrum was investigated by Time Dependent DFT (TDDFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TDDFT calculations. The absorption bands are assigned to π→π* transitions. Calculated results suggest that the three excited states with the lowest excited energies in 4-methoxybenzonitrile is due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer 4-methoxybenzonitrile, is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of nitro group in 4-methoxybenzonitrile in geometries, electronic structures, and spectral properties were analyzed.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 12)
Pages:
8-22
DOI:
https://doi.org/10.18052/www.scipress.com/ILCPA.12.8
Citation:
A. Prakasam et al., "DFT Studies on the Electronic Structures of 4-Methoxybenzonitrile Dye for Dye-Sensitized Solar Cell", International Letters of Chemistry, Physics and Astronomy, Vol. 12, pp. 8-22, 2013
Online since:
Sep 2013
Authors:
A. Prakasam, D. Sakthi, P.M. Anbarasan
Keywords:
Absorption Spectrum, Density Functional Theory, Dye Sensitizer, Electronic Structure
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RIS, BibTeX, Text
Distribution:
Open Access

Creative Commons License
This work is licensed under a
Creative Commons Attribution 4.0 International License

References:

[1] B. Li, L. Wang, B. Kang, P. Wang, Y. Qiu, Sol. Energy Mater. Sol. Cells 90 (2006) 549.

[2] B. O'Regan, M. Gratzel, Nature 353 (1991) 737.

[3] M. Gratzel, J. Photochem. Photobiol. C 4 (2003) 145.

[4] M. Gratzel, J. Photochem. Photobiol. A 164 (2004) 3.

[5] M. K. Nazeeruddin, C. Klein, P. Liska, M. Gratzel, Coord. Chem. Rev. 249 (2005) 1460.

[6] T. Dittrich, B. Neumann, H. Tributsch, J. Phys. Chem. C 111 (2007) 2265.

[7] X. Z. Liu, Y. H. Luo, H. Li, Y. Z. Fan, Z. X. Yu, Y. Lin, L. Q. Chen, Q. B. Meng, Chem. Commun. 27 (2007) 2847.

[8] J. B. Xia, F. Y. Li, H. Yang, X. H. Li, C. H. Huang, J. Mater. Sci. 42 (2007) 6412.

[9] M. X. Li, X. B. Zhou, H. Xia, H. X. Zhang, Q. J. Pan, T. Liu, H. G. Fu, C. C. Sun, Inorg. Chem. 47 (2008) 2312.

[10] E. Muller, P. Liska, N. Vlachopoulos, M. Gratzel, J. Am. Chem. Soc. 115 (1993) 6382.

[11] M. K. Nazeeruddin, P. Pechy, T. Renouard, S. M. Zakeeruddin, R. Humphry-Baker, P. Comte, P. Liska, L. Cevey, E. Costa, V. Shklover, L. Spiccia, G. B. Deacon, C. A. Bignozzi, M. Gratzel, J. Am. Chem. Soc. 123 (2001) 1613.

DOI: https://doi.org/10.1021/ja003299u

[12] M. Gratzel, Inorg. Chem. 44 (2005) 6841.

[13] K. Hara, T. Sato, R. Katoh, A. Furube, Y. Ohga, A. Shinpo, S. Suga, K. Sayama, H. Sugihara, H. Arakawa, J. Phys. Chem. B 107 (2003) 597.

DOI: https://doi.org/10.1021/jp026963x

[14] X. H. Zhang, C. Li, W. B. Wang, X. X. Cheng, X. S. Wang, B. W. Zhang, J. Mater. Chem. 17 (2007) 642 (and reference therein).

[15] M. Liang, W. Xu, F. Cai, P. Chen, B. Peng, J. Chen, Z. Li, J. Phys. Chem. C 111 (2007) 4465 (and reference therein).

[16] W. Xu, B. Peng, J. Chen, M. Liang, F. Cai, J. Phys. Chem. C 112 (2008) 874.

[17] F. De Angelis, S. Fantacci, A. Selloni, Chem. Phys. Lett. 389 (2004) 204.

[18] F. De Angelis, S. Fantacci, A. Selloni, M. K. Nazeeruddin, Chem. Phys. Lett. 415 (2005) 115.

[19] Y. Xu, W. K. Chen, M. J. Cao, S. H. Liu, J. Q. Li, A. I. Philippopoulos, P. Falaras, Chem. Phys. 330 (2006) 204.

[20] M. K. Nazeeruddin, F. De Angelis, S. Fantacci, A. Selloni, G. Viscardi, P. Liska, S. Ito, B. Takeru, M. Gratzel, J. Am. Chem. Soc. 127 (2005) 16835.

DOI: https://doi.org/10.1021/ja052467l

[21] F. De Angelis, S. Fantacci, A. Selloni, M. Gratzel, M. K. Nazeeruddin, Nano. Lett. 10 (2007) 3189.

[22] F. De Angelis, S. Fantacci, A. Selloni, M. K. Nazeeruddin, M. Gratzel, J. Am. Chem. Soc. 129 (2007) 14156.

[23] F. De Angelis, S. Fantacci, A. Selloni, Nanotechnology 19 (2008) 424002.

[24] D. Di Censo, S. Fantacci, F. De Angelis, C. Klein, N. Evans, K. Kalyanasundaram, H. J. Bolink, M. Gratzel, M. K. Nazeeruddin, Inorg. Chem. 47 (2008) 980.

DOI: https://doi.org/10.1021/ic701814h

[25] Y. Kurashige, T. Nakajima, S. Kurashige, K. Hirao, Y. Nishikitani, J. Phys. Chem. A 111 (2007) 5544.

[26] M. P. Balanay, D. H. Kim, Phys. Chem. Chem. Phys. 10 (2008) 5121.

[27] P. Persson, M. J. Lundqvist, J. Phys. Chem. B 109 (2005) 11918.

[28] P. Persson, M. J. Lundqvist, R. Ernstorfer, W. A. Goddard III, F. Willig, J. Chem. Theory Comput. 2 (2006) 441.

[29] M. J. Lundqvist, M. Nisling, S. Lunell, B. Akermark, P. Persson, J. Phys. Chem. B 110 (2006) 20513.

[30] M. Nilsing, P. Persson, S. Lunell, L. Ojamae, J. Phys. Chem. C 111 (2007) 12116.

[31] W. R. Duncan, O. V. Prezhdo, Annu. Rev. Phys. Chem. 58 (2007) 143.

[32] W. R. Duncan, O. V. Prezhdo, J. Am. Chem. Soc. 130 (2008) 9756.

[33] L. G. C. Rego, V. S. Batista, J. Am. Chem. Soc. 125 (2003) 7989.

[34] Z. Y. Guo, Y. Zhao, W. Z. Liang, G. H. Chen, J. Phys. Chem. C 112 (2008) 16655.

[35] I. Kondov, M. Clzek, C. Benesch, H. B. Wang, M. Thoss, J. Phys. Chem. C 111 (2007) 11970.

[36] N. Robertson, Angew. Chem. Int. Ed. 45 (2006) 2338.

[37] S. Ito, H. Miura, S. Uchida, M. Takata, K. Sumioka, P. Liska, P. Comte, P. Péchy, M. Grätzel, Chem. Commun. 41 (2008) 5194-5196.

DOI: https://doi.org/10.1039/b809093a

[38] 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 03, Gaussian, Inc., Pittsburgh, PA, (2003).

[39] A. D. Becke, J. Chem. Phys. 98 (1993) 5648-5652.

[40] B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200-206.

[41] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B. 37 (1988) 785-789.

[42] V. Barone, M. Cossi, J. Phys. Chem. A 102 (1998) 1995-(2001).

[43] M. Cossi, N. Rega, G. Scalmani, V. Barone, J. Comput. Chem. 24 (2003) 669-681.

[44] M. K. Nazeeruddin, F. De Angelis, S. Fantacci, A. Selloni, G. Viscardi, P. Liska, S. Ito, B. Takeru, M. Gratzel, J. Am. Chem. Soc. 127 (2005) 16835-16847.

DOI: https://doi.org/10.1021/ja052467l

[45] M. J. Lundqvist, M. Nilsing, P. Persson, S. Lunell, Int. J. Quantum Chem. 106 (2006) 3214-3234.

DOI: https://doi.org/10.1002/qua.21088

[46] D. F. Waston, G. J. Meyer, Annu. Rev. Phys. Chem. 56 (2005) 119-156.

[47] C. R. Zhang, H. S. Chen, G. H. Wang, Chem. Res. Chin. U. 20 (2004) 640-646.

[48] Y. Sun, X. Chen, L. Sun, X. Guo, W. Lu, Chem. Phys. Lett. 381 (2003) 397-403.

[49] O. Christiansen, J. Gauss, J. F. Stanton, Chem. Phys. Lett. 305 (1999) 147-155.

[50] Z. S. Wang, Y. Y. Huang, C. H. Huang, J. Zheng, H. M. Cheng, S. J. Tian, Synth. Met. 14 (2000) 201-207.

[51] C. R. Zhang, Y. Z. Wu, Y. H. Chen, H. S. Chen, Acta Phys. Chim. Sin. 25 (2009) 53-60.

[52] A. Seidl, A. Gorling, P. Vogl, J. A. Majewski, M. Levy, Phys. Rev. B 53 (1996) 3764-3774.

[53] K. Hara, T. Sato, R. Katoh, A. Furube, Y. Ohga, A. Shinpo, S. Suga, K. Sayama, H. Sugihara, H. Arakawa, J. Phys. Chem. B. 107 (2003) 597-606.

DOI: https://doi.org/10.1021/jp026963x

[54] C. R. Zhang, Z. J. Liu, Y. H. Chen, H. S. Chen, Y. Z. Wu, L. H. Yuan, J. Mol. Struct. (THEOCHEM) 899 (2009) 86-93.

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