Issue

Vol. 25 No. 7 (2013): Vol 25 Issue 7

Copyright (c) 2013 AJC

Creative Commons License

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

DFT Study of the Effect of Different Metals on Structures and Electronic Spectra of Some Organic-Metal Compounds as Sensitizing Dyes

https://doi.org/10.14233/ajchem.2013.13690
Guodong Tang
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P.R. China ; Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P.R. China
Rongqing Li
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P.R. China
Shanshan Kou
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P.R. China ; School of Chemistry & Chemical Engineering, Ningxia University, Yinchuan 750021, P.R. China
Hu Zhou
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P.R. China ; College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, P.R. China
Yu Zhang
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P.R. China ; School of Chemistry & Chemical Engineering, Ningxia University, Yinchuan 750021, P.R. China
Xuehai Ju
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P.R. China
Changmei Wei
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P.R. China ; School of Chemistry & Chemical Engineering, Ningxia University, Yinchuan 750021, P.R. China

Corresponding Author(s) : Guodong Tang

hysytanggd@hotmail.com

Asian Journal of Chemistry, Vol. 25 No. 7 (2013): Vol 25 Issue 7

Abstract

Ruthenium polypyridine-derivative complexes are used in dye-sensitized solar cell (DSSC) as a light to current conversion sensitizer. In order to lower cost of the dye-sensitized solar cell, the normal transition metals were used to replace the noble metal ruthenium and some compounds [ML2] (M = Ru, Ni, Mn, Cu; L = 5'-methyl-2, 2'-bipyridine-6-carboxylato, I = RuL2, II = NiL2, III = MnL2, IV = CuL2) were selected as the replacement. The geometries, electronic structures and optical absorption spectra of these compounds have been studied by using density functional theory (DFT) calculation at the B3P86/LANL2DZ level of theory. The maximum absorptions of complexes are found to be at 646 and 979 nm for compound III and 617 nm for compound IV. The lmax band in complexes III and IV have a large red-shift when compared to the standard compound I. This means that the panchromatic response of compounds III and IV renders it as a suitable sensitizer for solar energy conversion applications.

Keywords

DFT Different metals Organic-metal compounds Sensitizing dyes
Tang, G., Li, R., Kou, S., Zhou, H., Zhang, Y., Ju, X., & Wei, C. (2013). DFT Study of the Effect of Different Metals on Structures and Electronic Spectra of Some Organic-Metal Compounds as Sensitizing Dyes. Asian Journal of Chemistry, 25(7), 3633–3643. https://doi.org/10.14233/ajchem.2013.13690
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. B. Oregan and M. Grätzel, Nature, 353, 737 (1991).
  2. M. Grätzel, Nature, 414, 338 (2001).
  3. A. Hagfeldt and M. Grätzel, Acc. Chem. Res., 33, 269 (2000).
  4. M. Grätzel, J. Photochem. Photobiol. C, 4, 145 (2003).
  5. S. Wang, Z.C. Yu, L. Han, C.L. Dai and J.Y. Song, Asian J. Chem., 24, 214 (2012).
  6. S. Altobello, R. Argazzi, S. Caramori, C. Contado, S.D. Fré, P. Rubino, C. Choné, G. Larramona and C.A. Bignozzi, J. Am. Chem. Soc., 127, 15342 (2005).
  7. T. Yoshida, J. Zhang, D. Komatsu, S. Sawatani, H. Minoura, T. Pauporté, D. Lincot, T. Oekermann, D. Schlettwein, H. Tada, D. Wöhrle, K. Funabiki, M. Matsui, H. Miura and H. Yanagi, Adv. Funct. Mater., 19, 17 (2009).
  8. F. Odobel, L.L. Pleux, Y. Pellegrin and E. Blart, Acc. Chem. Res., 43, 1063 (2010).
  9. Y. Wang, Y. Liu, H. Yang, H. Wang, H. Shen and M. Li and J. Yan, Curr. Appl. Phys., 10, 119 (2010).
  10. V.M. Guérin, C. Magne, T. Pauporté, T.L. Bahers and J. Rathousky, ACS Appl. Mater. Interf., 2, 3677 (2010).
  11. S.E. Koops, B.C. O'Regan, P.R.F. Barnes and J.R. Durrant, J. Am. Chem. Soc., 131, 4808 (2009).
  12. H.X. Wang, H. Li, B.F. Xue, Z.X. Wang, Q.B. Meng and L.Q. Chen, J. Am. Chem. Soc., 127, 6394 (2005).
  13. B.F. Xue, Z.W. Fu, H. Li, X.Z. Liu, S.C. Cheng, J. Yao, D.M. Li, L.Q. Chen and Q.B. Meng, J. Am. Chem. Soc., 128, 8720 (2006).
  14. M.K. Nazeeruddin, A. Kay, I. Rodicio, R. Humphry-Baker, E. Müller, P. Liska, N. Vlachopoulos and M. Grätzel, J. Am. Chem. Soc., 115, 6382 (1993).
  15. M.K. Nazeeruddin, P. Pèchy, 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 and M. Grätzel, J. Am. Chem. Soc., 123, 1613 (2001).
  16. J.J. Lagref, M.K. Nazeeruddin and M. Grätzel, Synth. Met., 138, 333 (2003).
  17. Y.N. Park, Y.M. Jung, S. Sarker, J.J. Lee, Y.H. Lee, K.T. Lee, J.J. Oh and S.W. Joo, Sol. Energy Mater. Sol. Cells, 94, 857 (2010).
  18. J.M. Villegas, S.R. Stoyanov, W. Huang, L.L. Lockyear, J.H. Reibenspies and D.P. Rillema, Inorg. Chem., 43, 6383 (2004).
  19. A. Mishra, M.K.R. Fischer and P. Bäuerle, Angew. Chem. Int. Ed., 48, 2474 (2009).
  20. S. Altobello, R. Argazzi, S. Caramori, C. Contado, S.D. Fré, P. Rubino, C. Choné, G. Larramona and C.A. Bignozzi, J. Am. Chem. Soc., 127, 15342 (2005).
  21. M.K. Nazeeruddin, F. De Angelis, S. Fantacci, A. Selloni, G. Viscardi, P. Liska, S. Ito, B. Takeru and M. Grätzel, J. Am. Chem. Soc., 127, 16835 (2005).
  22. Y. Chiba, A. Islam, Y.Watanabe, R. Komiya, N. Koide and L. Han, J. Appl. Phys. (Japan), 45, 638 (2006).
  23. M.K. Nazeeruddin, T. Bessho, L. Cevey, S. Ito, C. Klein, F. De Angelis, S. Fantacci, P. Comte, P. Liska, H. Imai and M. Grätzel, J. Photochem. Photobiol. A, 185, 331 (2007).
  24. F. Gao, Y. Wang, J. Zhang, D. Shi, M. Wang, R. Humphry-Baker, P. Wang, S.M. Zakeeruddin and M. Grätzel, Chem. Commun., 2635 (2008).
  25. N.O. Komatsuzaki, M. Yanagida, T. Funaki, K. Kasuga, K. Sayama and H. Sugihara, Sol. Energy Mater. Sol. Cells, 95, 310 (2011).
  26. Y. Xu, W.K. Chen, M.J. Cao, Sh. H. Liu, J.Q. Li, A.I. Philippopoulos and P. Falaras, Chem. Phys., 330, 204 (2006).
  27. C. Barolo, M.K. Nazeeruddin, S. Fantacci, D.D. Censo, P. Comte, P. Liska, G. Viscardi, P. Quagliotto, F. D. Angelis, S. Ito and M. Grätzel, Inorg. Chem., 45, 4642 (2006).
  28. A.I. Philippopoulos, E. Chatzivasiloglou, A. Terzis, T.P. Raptopoulou, P. Tisnès, C. Picard and P. Falaras,Inorg. Chem. Commun., 8, 162 (2005).
  29. S. Sagdinc and H. Pir, Spectrochim. Acta A, 73, 181 (2009).
  30. P.S. Liyanage, R.M. de Sliva and K.M.N. de Sliva, J. Mol. Struct. (Theochem.), 639, 195 (2003).
  31. F.D. Angelis, S. Fantacci, A. Selloni and M.K. Nazeeruddin, Chem. Phys. Lett., 415, 115 (2005).
  32. A. Islam, F.A. Chowdhury, Y. Chiba, R. Komiya, N. Fuke, N. Ikeda, K. Nozaki and L.Y. Han, Chem. Mater., 18, 5178 (2006).
  33. T. Bessho, E. Yoneda, J.H. Yum, M. Guglielmi, I. Tavernelli, H. Imai, U. Rothlisberger, M.K. Nazeeruddin and M. Grätzel, J. Am. Chem. Soc., 131, 5930 (2009).
  34. F. Aiga and T. Tada, Sol. Energy Mater. Sol. Cells, 85, 437 (2005).
  35. T.H. Dunning Jr. and P.J. Hay, In ed.: H.F. Schaefer III, In Modern Theoretical Chemistry, Plenum, New York, Vol. 3, No. 1 (1976).
  36. P.J. Hay and W.R. Wadt, J. Chem. Phys., 82, 270 (1985).
  37. W.R. Wadt and P.J. Hay, J. Chem. Phys., 82, 284 (1985).
  38. P.J. Hay and W.R. Wadt, J. Chem. Phys., 82, 299 (1985).
  39. W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys., 51, 2657 (1969)
  40. J.B. Collins, P.V.R. Schleyer, J.S. Binkley and J.A. Pople, J. Chem. Phys., 64, 5142 (1976).
  41. HyperChem Pro. Release 6.03, Hypercube Inc., USA (2004).
  42. S.M. Couchman, J.C. Jeffery and M.D. Ward, Polyhedron, 18, 2633 (1999).
  43. P. Segla, D. Milkoš, P. Olejníková, B. Kalináková, D. Hudecová, M. Palicová, J. Švorec, M. Valko, M. Melník and T. Glowiak, Inorg. Chim. Acta, 357, 4172 (2004).
  44. M. Devereux, M. McCann, V. Leon, V. McKee and R.J. Ball, Polyhedron, 21, 1063 (2002).
  45. E. Garribba, G. Micera and M. Zema,Inorg. Chim. Acta, 357, 2038 (2004).
  46. M.J. Plater, M.R.S.J. Foreman, J.M.S. Skakle and R.A. Howie, Inorg. Chim. Acta, 332, 135 (2002).
  47. S. Fantacci, F.D. Angelis and A. Selloni, J. Am. Chem. Soc., 125, 4381 (2003).
  48. M.K. Nazeeruddin, A. Kay, I. Rodicio, R.H. Baker, E. Müller, P. Liska, N. Vlachopoulos and M. Grätzel, J. Am. Chem. Soc., 115, 6382 (1993).
  49. M.K. Nazeeruddin, P. Pèchy, T. Renouard, S.M. Zakeeruddin, R.H. Baker, P. Comte, P. Liska, L. Cevey, E. Costa, V. Shklover, L. Spiccia, G.B. Deacon, C.A. Bignozzi and M. Grätzel, J. Am. Chem. Soc., 123, 1613 (2001).
  50. J.E. Monat, J.H. Rodriguez and J.K. Mccusker, J. Phys. Chem. A, 106, 7399 (2002).
  51. F.D. Angelis, S. Fantacci,A. Selloni and M.K. Nazeeruddin,Chem. Phys. Lett., 415, 115 (2005).
  52. F.D. Angelis, S. Fantacci and A. Selloni,Chem. Phys. Lett., 389, 204 (2004).
Read More
Author biographies is not available.
Download
PDF
Statistic
Read Counter : 0 Download : 0