Computational study of absorption energies of organic sensitizers used in photovoltaic applications

Journal of Physical Chemistry C

Volumn 115, Issue 39, 2011, Pages 19424-19430

  Balanay, Mannix P ^a   Kim, Dong Hee ^a  

^a Kunsan National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION ENERGIES; ACRYLIC ACIDS; COMPUTATIONAL STUDIES; DYE-SENSITIZED SOLAR CELL; EXCITED-STATE ENERGY; FUNCTIONALS; GOOD CORRELATIONS; GROUND STATE GEOMETRY; HARTREE-FOCK EXCHANGES; OPTIMIZED GEOMETRIES; ORGANIC DYE; PHOTOVOLTAIC APPLICATIONS; SEPARATION PARAMETERS; SOLVENT EFFECTS; SPATIAL OVERLAP;

CAMS; CARBOXYLIC ACIDS; CHARGE TRANSFER; OPTIMIZATION; SEPARATION; THIOPHENE;

EXCITED STATES;

EID: 80053534489     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp205512v     Document Type: Article

References (45)

1. Faccio, R.; Fernandez-Werner, L.; Pardo, H.; Mombru, W. Recent Pat. Nanotechnol. 2011, 5, 46-61
2. Kalyanasundaram, K.; Graetzel, M. Curr. Opin. Biotechnol. 2010, 21, 298-310
3. Zhang, Q.; Cao, G. Nano Today 2011, 6, 91-109
4. Graötzel, M. Inorg. Chem. 2005, 44, 6841-6851
5. Cao, Y.; Bai, Y.; Yu, Q.; Cheng, Y.; Liu, S.; Shi, D.; Gao, F.; Wang, P. J. Phys. Chem. C 2009, 113, 6290-6297
6. Chen, C.-Y.; Wang, M.; Li, J.-Y.; Pootrakulchote, N.; Alibabaei, L.; Ngoc-le, C.-h.; Decoppet, J.-D.; Tsai, J.-H.; Graötzel, C.; Wu, C.-G.; Zakeeruddin, S. M.; Graötzel, M. ACS Nano 2009, 3, 3103-3109
7. Zeng, W.; Cao, Y.; Bai, Y.; Wang, Y.; Shi, Y.; Zhang, M.; Wang, F.; Pan, C.; Wang, P. Chem. Mater. 2010, 22, 1915-1925
8. Asaduzzaman, A.; Schreckenbach, G. Theor. Chem. Acc. 2011, 129, 199-208
9. Asghar, M. I.; Miettunen, K.; Halme, J.; Vahermaa, P.; Toivola, M.; Aitola, K.; Lund, P. Energy Environ. Sci. 2010, 3, 418-426
10. Mishra, A.; Pootrakulchote, N.; Fischer, M. K. R.; Klein, C.; Nazeeruddin, M. K.; Zakeeruddin, S. M.; Bauerle, P.; Gratzel, M. Chem. Commun. 2009, 7146-7148
11. Balanay, M. P.; Dipaling, C. V. P.; Lee, S. H.; Kim, D. H.; Lee, K. H. Sol. Energy Mater. Sol. Cells 2007, 91, 1775-1781
12. Milián, B.; Ortí, E.; Hernández, V.; López Navarrete, J. T.; Otsubo, T. J. Phys. Chem. B 2003, 107, 12175-12183
13. Sauri, V.; Serrano-Andrés, L.; Shahi, A. R. M.; Gagliardi, L.; Vancoillie, S.; Pierloot, K. J. Chem. Theory Comput. 2010, 7, 153-168
14. Nishizaka, M.; Mori, T.; Inoue, Y. J. Phys. Chem. Lett. 2010, 1, 2402-2405
15. Pastore, M.; Mosconi, E.; De Angelis, F.; Graötzel, M. J. Phys. Chem. C 2010, 114, 7205-7212
16. Kornobis, K.; Kumar, N.; Wong, B. M.; Lodowski, P.; Jaworska, M.; Andruniów, T.; Ruud, K.; Kozlowski, P. M. J. Phys. Chem. A 2011, 115, 1280-1292
17. Send, R.; Valsson, O.; Filippi, C. J. Chem. Theory Comput. 2011, 7, 444-455
18. Cai, Z.-L.; Sendt, K.; Reimers, J. R. J. Chem. Phys. 2002, 117, 5543-5549
19. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007-4016
20. Meng, S.; Kaxiras, E.; Nazeeruddin, M. K.; Graötzel, M. J. Phys. Chem. C 2011, 115, 9276-9282
21. Wong, B. M.; Cordaro, J. G. J. Chem. Phys. 2008, 129, 214703-214708
22. Balanay, M. P.; Lee, S. H.; Yu, S. C.; Kim, D. H. Bull. Korean Chem. Soc. 2011, 32, 705-708
23. Wong, B. M.; Hsieh, T. H. J. Chem. Theory Comput. 2010, 6, 3704-3712
24. Chen, R.; Yang, X.; Tian, H.; Wang, X.; Hagfeldt, A.; Sun, L. Chem. Mater. 2007, 19, 4007-4015
25. Lee, M. W.; Cha, S. B.; Yang, S. J.; Park, S. W.; Kim, K.; Park, N. G.; Lee, D. H. Bull. Korean Chem. Soc. 2009, 30, 2269-2279
26. Li, R.; Lv, X.; Shi, D.; Zhou, D.; Cheng, Y.; Zhang, G.; Wang, P. J. Phys. Chem. C 2009, 113, 7469-7479
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A. J.; Vreven, T.; Kudin, K. N.; Tomasi, J. Gaussian 03; Revision D.01; Gaussian, Inc.: Wallingford CT, 2004.
28. 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, G. A. Gaussian 09; Revision B.01; Gaussian, Inc.: Wallingford, CT, 2009.
29. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57
30. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425-8433
31. Peach, M. J. G.; Helgaker, T.; Salek, P.; Keal, T. W.; Lutnaes, O. B.; Tozer, D. J.; Handy, N. C. Phys. Chem. Chem. Phys. 2006, 8, 558-562
32. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540-3544
33. Chiba, M.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2006, 124, 144106-144111
34. Balanay, M. P.; Kim, D. H. J. Mol. Struct.: THEOCHEM 2009, 910, 20-26
35. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681
36. Balanay, M. P.; Kim, D. H. Phys. Chem. Chem. Phys. 2008, 10, 5121-5127
37. Tenderholt, A. L. QMForge; Version 2.1; Stanford University: Stanford, CA, 2007.
38. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118
39. Preat, J.; Laurent, A. D.; Michaux, C.; Perpète, E. A.; Jacquemin, D. J. Mol. Struct.: THEOCHEM 2009, 901, 24-30
40. Vahtras, O.; Almloöf, J.; Feyereisen, M. W. Chem. Phys. Lett. 1993, 213, 514-518
41. Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359-363
42. Dierksen, M.; Grimme, S. J. Chem. Phys. 2004, 120, 3544-3554
43. Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. J. Chem. Phys. 2007, 126, 084509-084513
44. Wiggins, P.; Williams, J. A. G.; Tozer, D. J. J. Chem. Phys. 2009, 131, 091101
45. Santhanamoorthi, N.; Kolandaivel, P.; Senthilkumar, K. J. Mol. Graphics Modell. 2009, 27, 784-791