DFT studies on the electronic structures of 4-methoxybenzonitrile dye for Dye-Sensitized Solar Cell

Prakasam, A; Sakthi, D; Anbarasan, P.M.

Powiadomienia systemowe

Sesja wygasła!

Artykuł - szczegóły

Tytuł artykułu

DFT studies on the electronic structures of 4-methoxybenzonitrile dye for Dye-Sensitized Solar Cell

Autorzy

Prakasam A , Sakthi D , Anbarasan P.M.

Treść / Zawartość

Pełne teksty:

Pobierz

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

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.

Słowa kluczowe

Dye sensitizer density functional theory electronic structure absorption spectrum

Wydawca

Przedsiębiorstwo Wydawnictw Naukowych "DARWIN"

Czasopismo

International Letters of Chemistry, Physics and Astronomy

Rocznik

2013

Tom

Vol. 7, iss. 1

Strony

8--22

Opis fizyczny

Bibliogr. 54, tab., rys.

Twórcy

autor

Prakasam A

physicsprakasam@gmail.com

Department of Physics, Periyar University, Salem - 636 011, Tamil Nadu, India

autor

Sakthi D

Department of Physics, Periyar University, Salem - 636 011, Tamil Nadu, India

autor

Anbarasan P.M.

Centre for Nanoscience & Nanotechnology, Periyar University, Salem - 636 011, Tamil Nadu, India

Bibliografia

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

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-df4b7666-a901-43a6-bd65-3cfc0d06c55e