DOI QR코드

DOI QR Code

Application of Long-range-corrected Density Functional in Metallated Porphyrin Analogues for Dye-sensitized Solar Cells

  • Received : 2010.07.16
  • Accepted : 2010.11.29
  • Published : 2011.02.20

Abstract

Keywords

References

  1. Cao, Y.; Bai, Y.; Yu, Q.; Cheng, Y.; Liu, S.; Shi, D.; Gao, F.; Wang, P. J. Phys. Chem. C 2009, 113, 6290-6297. https://doi.org/10.1021/jp9006872
  2. Zeng, W.; Cao, Y.; Bai, Y.; Wang, Y.; Shi, Y.; Zhang, M.; Wang, F.; Pan, C.; Wang, P. Chem. Mater. 2010, 22, 1915-1925. https://doi.org/10.1021/cm9036988
  3. Gratzel, M. Inorg. Chem. 2005, 44, 6841-6851. https://doi.org/10.1021/ic0508371
  4. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. https://doi.org/10.1063/1.464913
  5. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789. https://doi.org/10.1103/PhysRevB.37.785
  6. Cai, Z. L.; Crossley, M. J.; Reimers, J. R.; Kobayashi, R.; Amos, R. D. J. Phys. Chem. B 2006, 110, 15624-15632. https://doi.org/10.1021/jp063376t
  7. Jacquemin, D.; Perpete, E. A.; Scalmani, G.; Frisch, M. J.; Kobayashi, R.; Adamo, C. J. Chem. Phys. 2007, 126, 144105-144112. https://doi.org/10.1063/1.2715573
  8. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007-4016. https://doi.org/10.1021/ja039556n
  9. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009-4037. https://doi.org/10.1021/cr0505627
  10. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180-10189. https://doi.org/10.1063/1.477711
  11. Sancho-Garcia, J. C. Chem. Phys. 2007, 331, 321-331. https://doi.org/10.1016/j.chemphys.2006.11.002
  12. Yam, C.-Y.; Zheng, X.; Chen, G. J. Comput. Theor. Nanosci. 2006, 3, 857-863. https://doi.org/10.1166/jctn.2006.028
  13. Champagne, B.; Guillaume, M.; Zutterman, F. Chem. Phys. Lett. 2006, 425, 105-109. https://doi.org/10.1016/j.cplett.2006.05.009
  14. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425-8433. https://doi.org/10.1063/1.1688752
  15. Chiba, M.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2006, 124, 144106-144111. https://doi.org/10.1063/1.2186995
  16. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540-3544. https://doi.org/10.1063/1.1383587
  17. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57. https://doi.org/10.1016/j.cplett.2004.06.011
  18. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. J. Chem. Phys. 2007, 126, 191109-191105. https://doi.org/10.1063/1.2741248
  19. Wong, B. M.; Cordaro, J. G. J. Chem. Phys. 2008, 129, 214703-214708. https://doi.org/10.1063/1.3025924
  20. Rohrdanz, M. A.; Herbert, J. M. J. Chem. Phys. 2008, 129, 034107-034109. https://doi.org/10.1063/1.2954017
  21. Wang, Q.; Campbell, W. M.; Bonfantani, E. E.; Jolley, K. W.; Officer, D. L.; Walsh, P. J.; Gordon, K.; Humphry-Baker, R.; Nazeeruddin, M. K.; Grätzel, M. J. Phys. Chem. B 2005, 109, 15397-15409. https://doi.org/10.1021/jp052877w
  22. Balanay, M. P.; Kim, D. H. J. Mol. Struct.:THEOCHEM 2009, 910, 20-26. https://doi.org/10.1016/j.theochem.2009.06.010
  23. Balanay, M. P.; Kim, D. H. Curr. Appl Phys. 2011, 11, 109-116. https://doi.org/10.1016/j.cap.2010.06.028
  24. Gouterman, M. J. Mol. Spectrosc. 1961, 6, 138-163. https://doi.org/10.1016/0022-2852(61)90236-3
  25. Shkirman, S. F.; Solov'ev, K. N.; Kachura, T. F.; Arabei, S. A.; Skakovskii, E. D. J. Appl. Spectrosc. 1999, 66, 68-75. https://doi.org/10.1007/BF02679221
  26. Campbell, W. M.; Jolley, K. W.; Wagner, P.; Wagner, K.; Walsh, P. J.; Gordon, K. C.; Schmidt-Mende, L.; Nazeeruddin, M. K.; Wang, Q.; Gratzel, M.; Officer, D. L. J. Phys. Chem. C 2007, 111, 11760-11762. https://doi.org/10.1021/jp0750598
  27. Sekino, H.; Kobayashi, H. J. Chem. Phys. 1987, 86, 5045-5052. https://doi.org/10.1063/1.452681
  28. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681. https://doi.org/10.1002/jcc.10189
  29. Balanay, M. P.; Kim, D. H. Phys. Chem. Chem. Phys. 2008, 10, 5121-5127. https://doi.org/10.1039/b806097e
  30. 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.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Jr., J. A. M.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J., Gaussian 09, Revision B.1, Gaussian, Inc., Wallingford CT, 2010.
  31. Gorelsky, S. I., SWizard program, Version 4.6, University of Ottawa, Canada, 2010, http://www.sg-chem.net/swizard.

Cited by

  1. Computational Study of Absorption Energies of Organic Sensitizers Used in Photovoltaic Applications vol.115, pp.39, 2011, https://doi.org/10.1021/jp205512v
  2. Absorption and Fluorescence Spectra of Heterocyclic Isomers from Long-Range-Corrected Density Functional Theory in Polarizable Continuum Approach vol.116, pp.11, 2012, https://doi.org/10.1021/jp300305j
  3. Substituent Effect on the π Linkers in Triphenylamine Dyes for Sensitized Solar Cells: A DFT/TDDFT Study vol.13, pp.14, 2012, https://doi.org/10.1002/cphc.201200273
  4. Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells vol.131, pp.9, 2012, https://doi.org/10.1007/s00214-012-1269-9
  5. Insight into the Electronic Structure, Optical Properties, And Redox Behavior of the Hybrid Phthalocyaninoclathrochelates from Experimental and Density Functional Theory Approaches vol.51, pp.15, 2012, https://doi.org/10.1021/ic3008798
  6. in Solutions with Density Functional Assessment vol.118, pp.37, 2014, https://doi.org/10.1021/jp507259g
  7. Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains vol.16, pp.15, 2014, https://doi.org/10.1039/c4cp00105b
  8. The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study vol.120, pp.29, 2016, https://doi.org/10.1021/acs.jpca.6b03271
  9. Strategic Design of Bacteriochlorins as Possible Dyes for Photovoltaic Applications vol.121, pp.35, 2017, https://doi.org/10.1021/acs.jpca.7b07957