Density functional theory (DFT) study of coumarin-based dyes adsorbed on TiO2 nanoclusters-applications to dye-sensitized solar cells

Materials

Volumn 6, Issue 6, 2013, Pages 2372-2392

  Oprea, Corneliu I ^a   Panait, Petre ^a   Cimpoesu, Fanica ^b   Ferbinteanu, Marilena ^c   Gîrţu, Mihai A ^a  

^a OVIDIUS UNIVERSITY   (Romania)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Romania)

^c UNIVERSITY OF BUCHAREST   (Romania)

Author keywords

Coumarin based dyes; Density functional theory; Dye sensitized solar cells; Optical spectra; Titanium dioxide cluster

Indexed keywords

DEVICE PERFORMANCE; DYE-SENSITIZED SOLAR CELL; ELECTRON TRANSFER; ENERGY LEVEL DIAGRAMS; EXPERIMENTAL DATUM; OPTICAL SPECTRA; PHOTOVOLTAIC CONVERSION; TIME-DEPENDENT DFT;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; PHOTOELECTROCHEMICAL CELLS; TITANIUM DIOXIDE;

SOLAR CELLS;

EID: 84877947602     PISSN: None     EISSN: 19961944     Source Type: Journal    
DOI: 10.3390/ma6062372     Document Type: Article

References (61)

1. Gratzel, M. Photoelectrochemical cells. Nature 2001, 414, 338-344.
2. Ahn, K.S.; Yoo, S.J.; Kang, M.S.; Lee, J.W.; Sung, Y.E. Tandem dye-sensitized solar cell-powered electrochromic devices for the photovoltaic-powered smart window. J. Power Sources 2007, 168, 533-536.
3. Baetens, R.; Jelle, B.P.; Gustavsen, A. Properties, requirements and possibilities of smart windows for dynamic daylight and solar energy control in buildings: A state-of-the-art review. Sol. Energy Mater. Sol. Cells 2010, 94, 87-105.
4. Nazeeruddin, M.K.; de Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Bessho, M.; Gratzel, T. Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers. J. Am. Chem. Soc. 2005, 127, 16835-16846.
5. Peter, L.M. The gratzel cell: Where next? J. Phys. Chem. Lett. 2011, 2, 1861-1867.
6. Hardin, B.E.; Snaith, H.J.; McGehee, M.D. The renaissance of dye-sensitized solar cells. Nat. Photon. 2012, 6, 162-169.
7. Yella, A.; Lee, H.W.; Tsao, H.N.; Yi, C.; Chandiran, A.K.; Nazeeruddin, M.K.; Diau, E.W.G.; Yeh, C.Y.; Zakeeruddin, S.M.; Gratzel, M. Porphyrin-sensitized solar cells with cobalt (II/III)-based redox electrolyte exceed 12 percent efficiency. Science 2011, 334, 629-634.
8. Ito, S.; Zakeeruddin, S.M.; Humphry-Baker, R.; Liska, P.; Charvet, R.; Comte, P.; Nazeeruddin, M.K.; Pechy, P.; Takata, M.; Miura, H.; et al. High-efficiency organic-dye-sensitized solar cells controlled by nanocrystalline-TiO2 electrode thickness. Adv. Mater. 2006, 18, 1202-1205.
9. Hwang, S.; Lee, J.H.; Park, C.; Lee, H.; Kim, C.; Park, C.; Lee, M.H.; Lee, W.; Park, J.; Kim, K.; Park, C.; Kim, N.G. A highly efficient organic sensitizer for dye-sensitized solar cells. Chem. Commun. 2007, 4887-4889.
10. Mishra, A.; Fischer, M.K.R.; Bauerle, P. Metal-free organic dyes for dye-sensitized solar cells: From structure: Property relationships to design rules. Angew. Chem. Int. Ed. 2009, 48, 2474-2499.
11. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Dye-sensitized solar cells. Chem. Rev. 2010, 110, 6595-6663.
12. Hamann, T.W.; Jensen, R.A.; Martinson, A.B.F.; van Ryswyk, H.; Hupp, J.T. Advancing beyond current generation dye-sensitized solar cells. Energy Environ. Sci. 2008, 1, 66-78.
13. De Angelis, F.; Fantacci, S.; Selloni, A.; Grätzel, M.; Nazeeruddin, M.K. Influence of the sensitizer adsorption mode on the open-circuit potential of dye-sensitized solar cells. Nano Lett. 2007, 7, 3189-3195.
14. Hagberg, D.P.; Yum, J.H.; Lee, H.J.; de Angelis, F.; Marinado, T.; Martin Karlsson, K.; Humphry-Baker, R.; Sun, L.; Hagfeldt, A.; Gratzel, M.; et al. Molecular engineering of organic sensitized for dye-sensitized solar cells applications. J. Am. Chem. Soc. 2008, 130, 6259-6266.
15. De Angelis, F.; Fantacci, S.; Sgamellotti, A. An integrated computational tool for the study of the optical properties of nanoscale devices: Application to solar cells and molecular wires. Theor. Chem. Acc. 2007, 117, 1093-1104.
16. De Angelis, F.; Fantacci, S.; Selloni, A. Alignment of the dye's molecular levels with the TiO(2) band edges in dye-sensitized solar cells: A DFT-TDDFT study. Nanotechnology 2008, 19, doi:10.1088/0957-4484/19/42/424002.
17. Seo, K.D.; Song, H.M.; Lee, M.J.; Pastore, M.; Anselmi, C.; de Angelis, F.; Nazeeruddin, M.K.; Gräetzel, M.; Kim, H.K. Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells. Dyes Pigment. 2011, 90, 304-310.
18. Hara, K.; Sayama, K.; Arakawa, H.; Ohga, Y.; Shinpo, A.; Suga, S. A coumarin-derivative dye sensitized nanocrystalline TiO2 solar cell having a high solar-energy conversion efficiency up to 5.6%. Chem. Commun. 2001, 569-570.
19. Hara, K.; Miyamoto, K.; Abe, Y.; Yanagida, M. Electron transport in coumarin-dye-sensitized nanocrystalline TiO2 electrodes. J. Phys. Chem. B 2005, 109, 23776-23778.
20. Wang, Z.S.; Cui, Y.; Hara, K.; Dan-Oh, Y.; Kasada, C.; Shinpo, A. A High-light-harvesting-efficiency coumarin dye for stable dye-sensitized solar cells. Adv. Mater. 2007, 19, 1138-1141.
21. Wang, Z.S.; Cui, Y.; Dan-oh, Y.; Kasada, C.; Shinpo, A.; Hara, K. Thiophene-functionalized coumarin dye for efficient dye-sensitized solar cells: Electron lifetime improved by coadsorption of deoxycholic acid. J. Phys. Chem. C 2007, 111, 7224-7230.
22. Ooyama, Y.; Harima, Y. Molecular designs and syntheses of organic dyes for dye-sensitized solar cells. Eur. J. Org. Chem. 2009, 2009, 2903-2934.
23. Hara, K.; Sato, T.; Katoh, R.; Furube, A.; Ohga, Y.; Shinpo, A.; Suga, S.; Sayama, K.; Sugihara, H.; Arakawa, H. Molecular design of coumarin dyes for efficient dye-sensitized solar cells. J. Phys. Chem. B 2003, 107, 597-606.
24. Kurashige, Y.; Nakajima, T.; Kurashige, S.; Hirao, K. Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. J. Phys. Chem. A 2007, 111, 5544-5548.
25. Preat, J.; Loos, P.-F.; Assfeld, X.; Jacquemin, D.; Perpète, E.A. A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs. PCM comparison. J. Mol. Struct. Theochem. 2007, 808, 85-91.
26. Zhang, X.; Zhang, J.-J.; Xia, Y.-Y. Molecular design of coumarin dyes with high efficiency in dye- sensitized solar cells. J. Photochem. Photobiol. A Chem. 2008, 194, 167-172.
27. Sanchez-de-Armas, R.; San Miguel, M.A.; Oviedo, J.; Sanz, J.F. Coumarin derivatives for dye sensitized solar cells: A TD-DFT study. Phys. Chem. Chem. Phys. 2012, 14, 225-233.
28. Kondov, I.; Wang, H.; Thoss, M. Computational study of titanium (IV) complexes with organic chromophores. Int. J. Quantum Chem. 2006, 106, 1291-1303.
29. Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. 1964, 136, B864-B871.
30. Kohn, W.; Sham, L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140, A1133-A1138.
31. Parr, R.G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, NY, USA, 1989.
32. Becke, A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38, 3098-3100.
33. Lee, C.; Yang, W.; Parr, R.G. Development of the colle-salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. 1988, B37, 785-789.
34. Hay, P.J.; Wadt, W.R. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 1985, 82, 299-311.
35. Becke, A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
36. Godbout, N.; Salahub, D.R.; Andzelm, J.; Wimmer, E. Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation. Can. J. Chem. 1992, 70, 560-571.
37. Casida, M.E.; Jamorski, C.; Casida, K.C.; Salahub, D.R. Molecular excitation energies to high-lying bound states from time-dependent Density-Functional Response theory: Characterization and correlation of the time dependent local density approximation ionization threshold. J. Chem. Phys. 1998, 108, 4439-4449.
38. Barone, V.; Cossi, M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A 1998, 102, 1995-2001.
39. Tomasi, J.; Mennucci, B.; Cammi, R. Quantum mechanical continuum solvation models. Chem. Rev. 2005, 105, 2999-3093.
40. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Montgomery, J.A., Jr.; Vreven, T.; Kudin, K.N.; Burant, J.C.; et al. Gaussian 03 Citation. Avaiable online: http://www.gaussian.com/g_misc/g03/citation_g03.htm (accessed on 18 April 2013).
41. Badaeva, E.; Albert, V.V.; Kilina, S.; Koposov, A.; Sykora, M.; Tretiak, S. Effect of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groups. Phys. Chem. Chem. Phys. 2010, 12, 8902-8913.
42. Fantacci, S.; de Angelis, F.; Selloni, A. Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory. J. Am. Chem. Soc. 2003, 125, 4381-4387.
43. Gueymard, C. The sun's total and spectral irradiance for solar energy applications and solar radiation models. Sol. Energy 2004, 76, 423-453.
44. Peter, L.M. Characterization and modeling of dye-sensitized solar cells. J. Phys. Chem. C 2007, 111, 6601-6612.
45. Matthews, D.; Infelta, P.; Gratzel, M. Calculation of the photocurrent-potential characteristic for regenerative, sensitized semiconductor electrodes. Sol. Energy Mater. Sol. Cells 1996, 44, 119-155.
46. Anderson, N.A.; Lian, T. Ultrafast electron injection from metal polypyridyl complexes to metal-oxide nanocrystalline thin films. Coord. Chem. Rev. 2004, 248, 1231-1246.
47. Koops, S.E.; O'Regan, B.C.; Barnes, P.R.F.; Durrant, J.R. Parameters influencing the efficiency of electron injection in dye-sensitized solar cells. J. Am. Chem. Soc. 2009, 131, 4808-4818.
48. Chen, R.; Yang, X.; Tian, H.; Wang, X.; Hagfeldt, A.; Sun, L. Effect of tetrahydroquinoline dyes structure on the performance of organic dye-sensitized solar cells. Chem. Mater. 2007, 19, 4007-4015.
49. Oprea, C.I.; Dumbrava, A.; Enache, I.; Lungu, J.; Georgescu, A.; Moscalu, F.; Oprea, C.; Gîrtu, M.A. Role of energy level alignment in solar cells sensitized with a metalfree organic dye: A combined experimental and theoretical approach. Phys. Status Solidi 2011, A 208, 2467-2477.
50. Oprea, C.I.; Panait, P.; Lungu, J.; Stamate, D.; Dumbrava, A.; Cimpoesu, F.; Gîrtu, M.A. DFT study of binding and electron transfer from a metal-free dye with carboxyl, hydroxyl and sulfonic anchors to a titanium dioxide nanocluster. Int. J. Photoenergy 2013, 893850:1-893850:15.
51. Lazzeri, M.; Vittadini, A.; Selloni, A. Structure and energetics of stoichiometric TiO2 anatase surfaces. Phys. Rev. B 2001, 63, 155409:1-155409:9.
52. Selloni, A. Crystal growth-Anatase shows its reactive side. Nat. Mater. 2008, 7, 613-615.
53. Horn, M.; Schwerdtfeger, C.F.; Meagher, E.P. Refinement of the structure of anatase at several temperatures. Z. Krist. 1972, 136, 273-281.
54. Lazzeri, M.; Selloni, A. Stress-driven reconstruction of an oxide surface: The anatase TiO2(001)-(1 × 4) surface. Phys. Rev. Lett. 2001, 87, 266105:1-266105:4.
55. De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M.K.; Gratzel, M. First-principles modeling of the adsorption geometry and electronic structure of Ru(II) dyes on extended TiO2 substrates for dye-sensitized solar cell applications. J. Phys. Chem. C 2010, 114, 6054-6061.
56. Pastore, M.; de Angelis, F. Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: Adsorption modes, structure and implication for electron injection/recombination. Phys. Chem. Chem. Phys. 2012, 14, 920-928.
57. Vittadini, A.; Selloni, A.; Rotzinger, F.P.; Gratzel, M. formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations. J. Phys. Chem. B 2000, 104, 1300-1306.
58. Srinivas, K.; Yesudas, K.; Bhanuprakash, K.; Rao, V.J.; Giribabu, L. A combined experimental and computational investigation of anthracene based sensitizers for DSSC: Comparison of cyanoacrylic and malonic acid electron withdrawing groups binding onto the TiO2 anatase (101) surface. J. Phys. Chem. C 2009, 113, 20117-20126.
59. Leon, C.P.; Kador, L.; Peng, B.; Thelakkat, M. Characterization of the adsorption of Ru-bpy dyes on mesoporous TiO2 films with UV-Vis, Raman, and FTIR spectroscopies. J. Phys. Chem. B 2006, 110, 8723-8730.
60. Martsinovich, N.; Troisi, A. High-throughput computational screening of chromophores for dye-sensitized solar cells. J. Phys. Chem. C 2011, 115, 11781-11792.
61. Lungu, J.; Oprea, C.I.; Dumbrava, A.; Enache, I.; Georgescu, A.; Rǎdulescu, C.; Ioniţa, I.; Cimpoca, G.V.; Gîrţu, M.A. Heterocyclic azodyes as pigments for dye sensitized solar cells-A combined experimental and theoretical study. J. Optoelectr. Adv. Mater. 2010, 12, 1969-1975.