DFT/TDDFT study of the adsorption of N3 and N719 dyes on ZnO(101̄0) surfaces

Journal of Physical Chemistry A

Volumn 118, Issue 31, 2014, Pages 5885-5893

  Azpiroz, Jon M ^a   De Angelis, Filippo ^b  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DYE-SENSITIZED SOLAR CELLS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; SOLAR CELLS;

ADSORPTION MODES; ANCHORING GROUPS; CARBOXYLIC GROUP; CHARGE DONATION; CONDUCTION BAND EDGE; ELECTRONIC LEVELS; HIGH ELECTRON MOBILITY; NONINTERACTING;

ZINC OXIDE;

EID: 84905739707     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp501058x     Document Type: Article

References (64)

1. 2 Films Nature 1991, 353, 737-740 (Pubitemid 21912607)
2. Pastore, M.; Fantacci, S.; De Angelis, F. Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges J. Phys. Chem. C 2013, 117, 3685-3700
3. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Takeru, B.; Grätzel, M. Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Tuthenium Sensitizers J. Am. Chem. Soc. 2005, 127, 16835-16847 (Pubitemid 41772844)
4. 2 Electrodes J. Am. Chem. Soc. 1993, 115, 6382-6390
5. 2 in Dye-Sensitized Solar Cell Models J. Phys. Chem. C 2011, 115, 8825-8831
6. 2 Films Used in Dye-Sensitized Solar Cells ACS Nano 2011, 5, 5158-5166
7. Grätzel, M. Photoelectrochemical Cells Nature 2001, 414, 338-344 (Pubitemid 33097816)
8. 3) Films J. Phys. Chem. B 2004, 108, 4818-4822
9. Asbury, J. B.; Hao, E.; Wang, Y.; Ghosh, H. N.; Lian, T.; V, E. U. Ultrafast Electron Transfer Dynamics from Molecular Adsorbates to Semiconductor J. Phys. Chem. B 2001, 105, 4545-4557 (Pubitemid 35372677)
10. 2 Semiconductor Nanocrystallites J. Phys. Chem. 1995, 99, 12902-12906
11. 2 Solar Cells Having Sufficient Electron Diffusion Length Electrochem. Commun. 2007, 9, 1439-1443 (Pubitemid 46907737)
12. Look, D. C.; Reynolds, D. C.; Sizelove, J. R.; Jones, R. L.; Litton, C. W.; Cantwell, G.; Harsh, W. C. Electrical Properties of Bulk ZnO Solid State Commun. 1998, 105, 399-401 (Pubitemid 128390123)
13. 2 Materials J. Electrochem. Soc. 1976, 123, 299-310
14. Jousse, D.; Constantino, C.; Chambouleyron, I. Highly Conductive and Transparent Amorphous Tin Oxide J. Appl. Phys. 1983, 54, 431-434 (Pubitemid 13486868)
15. Shanthi, E.; Dutta, V.; Banerjee, A.; Chopra, K. L. Electrical and Optical Properties of Undoped and Antimony-Doped Tin Oxide Films J. Appl. Phys. 1980, 51, 6243-6251 (Pubitemid 11421049)
16. Djurisic, A. B.; Leung, Y. H. Optical Properties of ZnO Nanostructures Small 2006, 2, 944-961
17. Fang, X.; Bando, Y.; Gautam, U. K.; Zhai, T.; Zeng, H.; Xu, X.; Liao, M.; Golberg, D. ZnO and ZnS Nanostructures: Ultraviolet-Light Emitters, Lasers, and Sensors Crit. Rev. Solid State Mater. Sci. 2009, 34, 190-223
18. Law, M.; Greene, L. E.; Johnson, J. C.; Saykally, R.; Yang, P. Nanowire Dye-Sensitized Solar Cells Nat. Mater. 2005, 4, 455-459 (Pubitemid 40774050)
19. Memarian, N.; Concina, I.; Braga, A.; Rozati, S. M.; Vomiero, A.; Sberveglieri, G. Hierarchically Assembled ZnO Nanocrystallites for High-Efficiency Dye-Sensitized Solar Cells Angew. Chem., Int. Ed. 2011, 123, 12529-12533
20. 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.; Grätzel, M. Porphyrin-Sensitized Solar Cells with Cobalt(II/III)-Based Redox Electrolyte Exceed 12% Efficiency Science 2011, 334, 629-634
21. 2 Colloidal Films J. Phys. Chem. C 2008, 112, 10542-10552
22. Moser, J.-E. Dynamics of Interfacial and Surface Electron Transfer Processes. In Dye-Sensitized Solar Cells; Kalyanasundaram, K., Ed.; EPFL Press: Laussane, Switzerland, 2010; pp 403-456.
23. Monticone, S.; Tufeu, R.; Kanaev, A. V. Complex Nature of the UV and Visible Fluorescence of Colloidal ZnO Nanoparticles J. Phys. Chem. B 1998, 102, 2854-2862 (Pubitemid 128576591)
24. van Dijken, A.; Meulenkamp, E. A.; Vanmaekelbergh, D.; Meijerink, A. The Kinetics of the Radiative and Nonradiative Processes in Nanocrystalline ZnO Particles upon Photoexcitation J. Phys. Chem. B 2000, 104, 1715-1723
25. Kahn, M. L.; Cardinal, T.; Bousquet, B.; Monge, M.; Jubera, V.; Chaudret, B. Optical Properties of Zinc Oxide Nanoparticles and Nanorods Synthesized Using an Organometallic Method ChemPhysChem 2006, 7, 2392-2397
26. Viswanatha, R.; Sapra, S.; Satpati, B.; Satyam, P. V.; Dev, B. N.; Sarma, D. D. Understanding the Quantum Size Effects in ZnO Nanocrystals J. Mater. Chem. 2004, 14, 661-668
27. Guillén, E.; Azaceta, E.; Peter, L. M.; Zukal, A.; Tena-Zaera, R.; Anta, J. a. ZnO Solar Cells with an Indoline Sensitizer: A Comparison between Nanoparticulate Films and Electrodeposited Nanowire Arrays Energy Environ. Sci. 2011, 4, 3400-3407
28. Anta, J. A.; Guillén, E.; Tena-Zaera, R. ZnO-Based Dye-Sensitized Solar Cells J. Phys. Chem. C 2012, 116, 11413-11425
29. 2 Sensitized ZnO Nanocrystalline Thin Films J. Phys. Chem. B 1999, 103, 6643-6647
30. Furube, A.; Katoh, R.; Hara, K.; Murata, S.; Arakawa, H.; Tachiya, M. Ultrafast Stepwise Electron Injection from Photoexcited Ru-Complex into Nanocrystalline ZnO Film via Intermediates at the Surface J. Phys. Chem. B 2003, 107, 4162-4166
31. Furube, A.; Katoh, R.; Yoshihara, T.; Hara, K.; Murata, S.; Arakawa, H.; Tachiya, M. Ultrafast Direct and Indirect Electron-Injection Processes in a Photoexcited Dye-Sensitized Nanocrystalline Zinc Oxide Film: The Importance of Exciplex Intermediates at the Surface J. Phys. Chem. B 2004, 108, 12583-12592
32. 2, and ZnO Nanocrystalline Thin Films: Role of Interface-Bound Charge-Separated Pairs J. Phys. Chem. C 2010, 114, 6560-6566
33. Oskam, G.; Hu, Z.; Penn, R.; Pesika, N.; Searson, P. Coarsening of Metal Oxide Nanoparticles Phys. Rev. E 2002, 66, 011403/1-011403/4 (Pubitemid 40598977)
34. Nguyen, H.-M.; Mane, R. S.; Ganesh, T.; Han, S.-H.; Kim, N. Aggregation-Free ZnO Nanocrystals Coupled HMP-2 Dye of Higher Extinction Coefficient for Enhancing Energy Conversion Efficiency J. Phys. Chem. C 2009, 113, 9206-9209
35. González-Moreno, R. n.; Cook, P. L.; Zegkinoglou, I.; Liu, X.; Johnson, P. S.; Yang, W.; Ruther, R. E.; Hamers, R. J.; Tena-Zaera, R. n.; Himpsel, F. J.; Ortega, J. E.; Rogero, C. Attachment of Protoporphyrin Dyes to Nanostructured ZnO Surfaces: Characterization by Near Edge X-ray Absorption Fine Structure Spectroscopy J. Phys. Chem. C 2011, 115, 18195-18201
36. Guillén, E.; Idígoras, J.; Berger, T.; Anta, J. a.; Fernández-Lorenzo, C.; Alcántara, R.; Navas, J.; Martín-Calleja, J. ZnO-Based Dye Solar Cell with Pure Ionic-Liquid Electrolyte and Organic Sensitizer: The Relevance of the Dye-Oxide Interaction in an Ionic-Liquid Medium Phys. Chem. Chem. Phys. 2011, 13, 207-213
37. 2 Surfaces in Dye-Sensitized Solar Cells: Interplay of Theory and Experiment Phys. Chem. Chem. Phys. 2012, 14, 15963-15974
38. 2 Band Edges in Dye-Sensitized Solar Cells: A DFT-TDDFT Study Nanotechnology 2008, 19, 424002(1-7)
39. 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 (Pubitemid 350132951)
40. 2 Nanoparticles: The Role of Sensitizer Protonation J. Am. Chem. Soc. 2007, 129, 14156-14157 (Pubitemid 350171424)
41. 2 Surfaces Sensitized by Organic Dyes with Different Anchoring Groups: Adsorption Modes, Electronic Structure and Implication for Electron Injection/Recombination Phys. Chem. Chem. Phys. 2012, 14, 920-928
42. Amat, A.; De Angelis, F. Challenges in the Simulation of Dye-Sensitized ZnO Solar Cells: Quantum Confinement, Alignment of Energy Levels and Excited State Nature at the Dye/Semiconductor Interface Phys. Chem. Chem. Phys. 2012, 14, 10662-10668
43. Hedrick, M. M.; Mayo, M. L.; Badaeva, E.; Kilina, S. First-Principles Studies of the Ground- and Excited-State Properties of Quantum Dots Functionalized by Ru(II)-Polybipyridine J. Phys. Chem. C 2013, 117, 18216-18224
44. Labat, F.; Ciofini, I.; Adamo, C. Modeling ZnO Phases Using a Periodic Approach: From Bulk to Surface and Beyond J. Chem. Phys. 2009, 131, 044708/1-044708/11
45. Labat, F.; Ciofini, I.; Hratchian, H. P.; Frisch, M.; Raghavachari, K.; Adamo, C. First Principles Modeling of Eosin-Loaded ZnO Films: A Step Toward the Understanding of Dye-Sensitized Solar Cell Performances J. Am. Chem. Soc. 2009, 131, 14290-14298
46. Persson, P.; Lunell, S.; Ojamäe, L. Quantum Chemical Prediction of the Adsorption Conformations and Dynamics at HCOOH-Covered ZnO(1010) Surfaces Int. J. Quantum Chem. 2002, 89, 172-180
47. Persson, P.; Ojamäe, L. Periodic Hartree-Fock Study of the Adsorption of Formic Acid on ZnO (1010) Chem. Phys. Lett. 2000, 231, 302-308
48. De Angelis, F.; Armelao, L. Optical Properties of ZnO Nanostructures: A Hybrid DFT/TDDFT Investigation Phys. Chem. Chem. Phys. 2011, 13, 467-475
49. Azpiroz, J. M.; Infante, I.; Lopez, X.; Ugalde, J. M.; De Angelis, F. A First-Principles Study of II-VI (II = Zn; VI = O, S, Se, Te) Semiconductor Nanostructures J. Mater. Chem. 2012, 22, 21453-21465
50. Azpiroz, J. M.; Mosconi, E.; De Angelis, F. Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties J. Phys. Chem. C 2011, 115, 25219-25226
51. Becke, A. D. Correlation Energy of an Inhomogeneous Electron Gas: A Coordinate-Space Model J. Chem. Phys. 1988, 88, 1053
52. Perdew, J. P. Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 33, 8822-8824
53. Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Gisbergen, S. J. A. V.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967 (Pubitemid 32455733)
54. Ziegler, T.; Rauk, A. On the Calculation of Bonding Energies by the Hartree Fock Slater Method. I. The Transition State Method Theor. Chim. Acta 1977, 46, 1-10
55. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
56. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson; Gaussian 09, revision B.01; Gaussian Inc.: Wallingford, CT, 2009.
57. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, Structures, and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model J. Comput. Chem. 2003, 24, 669-681
58. 2 Conduction Band in Dye-Sensitized Solar Cells: Disentangling Charge Transfer and Electrostatic Effects Energy Environ. Sci. 2013, 6, 183-193
59. 2 Substrates for Dye-Sensitized Solar Cell Applications J. Phys. Chem. C 2010, 114, 6054-6061
60. Bahers, T. L.; Labat, F.; Pauporté, T.; Lainé, P. P.; Ciofini, I. Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency J. Am. Chem. Soc. 2011, 133, 8005-8013
61. 6 Phys. Chem. Chem. Phys. 2011, 13, 9311-9317
62. Zwijnenburg, M. A. Photoluminescence in Semiconductor Nanoparticles: An Atomistic View of Excited State Relaxation in Nanosized ZnS Nanoscale 2012, 4, 3711-3717
63. 13 Nanocluster Phys. Chem. Chem. Phys. 2013, 15, 10996-11005
64. 2] Molecular Dye by Time Dependent Density Functional Theory J. Am. Chem. Soc. 2003, 125, 4381-4387 (Pubitemid 36519115)