Computational design and selection of optimal organic photovoltaic materials

Journal of Physical Chemistry C

Volumn 115, Issue 32, 2011, Pages 16200-16210

  Oboyle, Noel M ^a   Campbell, Casey M ^b   Hutchison, Geoffrey R ^b  

^a UNIVERSITY COLLEGE CORK   (Ireland)

^b UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BUILDING BLOCKES; COMPUTATIONAL DESIGN; COMPUTATIONAL PREDICTIONS; COMPUTATIONAL STUDIES; DESIGN RULES; DONOR AND ACCEPTOR; ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES; EXCITED-STATE ENERGY; INVERSE DESIGNS; MONOMER UNITS; OPTIMUM PROPERTIES; ORGANIC PHOTOVOLTAICS; PHOTOVOLTAIC MATERIALS; POLYMER SEQUENCES;

CONJUGATED POLYMERS; COPOLYMERIZATION; COPOLYMERS; DESIGN; DIMERS; ELECTRONIC STRUCTURE; EXCITED STATES; MONOMERS; OPTICAL PROPERTIES; PHOTOEXCITATION; PHOTOVOLTAIC EFFECTS; SOLAR ENERGY; STRUCTURAL OPTIMIZATION;

COMPUTATIONAL CHEMISTRY;

EID: 80051743576     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp202765c     Document Type: Article

References (69)

1. Mayer, A. C.; Scully, S. R.; Hardin, B. E.; Rowell, M. W.; McGehee, M. D. Mater. Today 2007, 10 (11) 28
2. Coakley, K.; McGehee, M. Chem. Mater. 2004, 16 (23) 4533
3. Lloyd, M. T.; Anthony, J. E.; Malliaras, G. G. Mater. Today 2007, 10 (11) 34
4. Gunes, S.; Neugebauer, H.; Sariciftci, N. S. Chem. Rev. 2007, 107 (4) 1324
5. Yu, G.; Gao, J.; Hummelen, J. C.; Wudl, F.; Heeger, A. J. Science 1995, 270 (5243) 1789
6. Heremans, P.; Cheyns, D.; Rand, B. P. Acc. Chem. Res. 2009, 42 (11) 1740
7. Roncali, J. Acc. Chem. Res. 2009, 42 (11) 1719
8. Dennler, G.; Scharber, M. C.; Brabec, C. J. Adv. Mater. 2009, 21 (13) 1323
9. Thompson, B. C.; Frechet, J. M. J. Angew. Chem., Int. Ed. 2008, 47 (1) 58
10. Liang, Y.; Xu, Z.; Xia, J.; Tsai, S.-T.; Wu, Y.; Li, G.; Ray, C.; Yu, L. Adv. Mater. 2010, 22 (20) E135
11. Rand, B.; Burk, D.; Forrest, S. Phys. Rev. B 2007, 75 (11) 115327
12. Scharber, M.; Wuhlbacher, D.; Koppe, M.; Denk, P.; Waldauf, C.; Heeger, A.; Brabec, C. Adv. Mater. 2006, 18 (6) 789
13. Koster, L.; Mihailetchi, V.; Blom, P. Appl. Phys. Lett. 2006, 88, 093511
14. Potscavage, W. J.; Sharma, A.; Kippelen, B. Acc. Chem. Res. 2009, 42 (11) 1758
15. Kippelen, B.; Brédas, J. L. Energy Environ. Sci. 2009, 2 (3) 251
16. Brédas, J. L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Acc. Chem. Res. 2009, 42 (11) 1691
17. Peet, J.; Heeger, A. J.; Bazan, G. C. Acc. Chem. Res. 2009, 42 (11) 1700
18. Peet, J.; Senatore, M. L.; Heeger, A. J.; Bazan, G. C. Adv. Mater. 2009, 21 (14-15) 1521
19. Kroon, R.; Lenes, M.; Hummelen, J. C.; Blom, P. W. M.; De Boer, B. Polym. Rev. 2008, 48 (3) 531
20. Durrant, M. C. Chem. - Eur. J. 2007, 13 (12) 3406
21. Xiao, D.; Yang, W.; Beratan, D. N. J. Chem. Phys. 2008, 129 (4) 044106
22. Hu, X.; Beratan, D. N.; Yang, W. J. Chem. Phys. 2008, 129 (6) 064102
23. Keinan, S.; Hu, X.; Beratan, D. N.; Yang, W. J. Phys. Chem. A 2007, 111 (1) 176
24. Wang, M.; Hu, X.; Beratan, D.; Yang, W. J. Am. Chem. Soc. 2006, 128 (10) 3228
25. von Lilienfeld, O. A.; Lins, R. D.; Rothlisberger, U. Phys. Rev. Lett. 2005, 95 (15) 153002
26. von Lilienfeld, O. A.; Tuckerman, M. E. J. Chem. Phys. 2006, 125 (15) 154104
27. von Lilienfeld, O. A.; Tuckerman, M. E. J. Chem. Theory Comput. 2007, 3 (3) 1083
28. Rinderspacher, B. C.; Andzelm, J.; Rawlett, A.; Dougherty, J.; Beratan, D. N.; Yang, W. T. J. Chem. Theory Comput. 2009, 5 (12) 3321
29. Glen, R. C.; Payne, A. W. R. J. Comput.-Aided Mol. Des. 1995, 9 (2) 181
30. Kamphausen, S.; Holtge, N.; Wirsching, F.; Morys-Wortmann, C.; Riester, D.; Goetz, R.; Thurk, M.; Schwienhorst, A. J. Comput.-Aided Mol. Des. 2002, 16, 551
31. Venkatasubramanian, V.; Chan, K.; Caruthers, J. J. Chem. Inf. Comput. Sci. 1995, 35 (2) 188
32. Bohacek, R.; McMartin, C.; Guida, W. Med. Res. Rev. 1996, 16 (1) 3
33. Fink, T.; Bruggesser, H.; Reymond, J. Angew. Chem., Int. Ed. 2005, 44 (10) 1504
34. Fink, T.; Reymond, J.-L. J. Chem. Inf. Model. 2007, 47 (2) 342
35. van Deursen, R.; Reymond, J. ChemMedChem 2007, 2 (5) 636
36. Hutchison, G. R.; Ratner, M.; Marks, T. J. Phys. Chem. B 2005, 109 (8) 3126
37. Hutchison, G. R.; Ratner, M.; Marks, T. J. Am. Chem. Soc. 2005, 127 (7) 2339
38. Weininger, D. J. Chem. Inf. Comput. Sci. 1988, 28 (1) 31
39. Open Babel v. 2.2.3. http://openbabel.org/ (2011).
40. OBoyle, N. M.; Morley, C.; Hutchison, G. R. Chem. Cent. J. 2008, 2, 5
41. Halgren, T. J. Comput. Chem. 1996, 17 (5-6) 490
42. Halgren, T. J. Comput. Chem. 1996, 17 (5-6) 520
43. Halgren, T. J. Comput. Chem. 1996, 17 (5-6) 553
44. Halgren, T. J. Comput. Chem. 1996, 17 (5-6) 616
45. Halgren, T.; Nachbar, R. J. Comput. Chem. 1996, 17 (5-6) 587
46. Stewart, J. J. P. J. Mol. Model. 2007, 13 (12) 1173
47. Ridley, J.; Zerner, M. Theor. Chim. Acta 1973, 32, 111
48. Frisch, M. J., Gaussian 09, revision A.2; Gaussian, Inc.: Wallingford CT, 2009.
49. OBoyle, N. M.; Tenderholt, A. L.; Langner, K. M. J. Comput. Chem. 2008, 29 (5) 839
50. Hutchison, G. R.; Ratner, M. A.; Marks, T. J. J. Phys. Chem. A 2002, 106 (44) 10596
51. Lias, S. G. Ionization Energy Evaluation. In NIST Chemistry WebBook, NIST Standard Reference Database, Mallard, W. G.; Linstrom, P. J.; Liebman, J. F., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 2010; Vol. 69.
52. Shuttle, C.; Hamilton, R.; ORegan, B.; Nelson, J.; Durrant, J. Proc. Natl. Acad. Sci. U.S.A. 2010, 107 (38) 16448
53. Clarke, T. M.; Ballantyne, A. M.; Tierney, S.; Heeney, M.; Duffy, W.; McCulloch, I.; Nelson, J.; Durrant, J. R. J. Phys. Chem. C 2010, 114 (17) 8068
54. Shoaee, S.; An, Z.; Zhang, X.; Barlow, S.; Marder, S. R.; Duffy, W.; Heeney, M.; Mcculloch, I.; Durrant, J. R. Chem. Commun. 2009, 36) 5445
55. Brabec, C. J.; Shaheen, S. E.; Winder, C.; Sariciftci, N. S.; Denk, P. Appl. Phys. Lett. 2002, 80 (7) 1288
56. Kim, J. Y.; Kim, S. H.; Lee, H. H.; Lee, K.; Ma, W. L.; Gong, X.; Heeger, A. J. Adv. Mater. 2006, 18 (5) 572
57. Quattrocchi, C.; Lazzaroni, R.; Brédas, J.-L. Chem. Phys. Lett. 1993, 208 (1-2) 120
58. Karpfen, A.; Choi, C.; Kertesz, M. J. Phys. Chem. A 1997, 101 (40) 7426
59. Viruela, P. M.; Viruela, R.; Ortǐ, E.; Brédas, J.-L. J. Am. Chem. Soc. 1997, 119 (6) 1360
60. Brédas, J.-L.; Calbert, J.; da Silva, D.; Cornil, J. Proc. Natl. Acad. Sci. U.S.A. 2002, 99 (9) 5804
61. da Silva, D.; Kim, E.; Brédas, J. Adv. Mater. 2005, 17 (8) 1072
62. Kim, E.-G.; Coropceanu, V.; Gruhn, N. E.; Sanchez-Carrera, R. S.; Snoeberger, R.; Matzger, A. J.; Brédas, J.-L. J. Am. Chem. Soc. 2007, 129 (43) 13072
63. Kjelstrup-Hansen, J.; Norton, J. E.; da Silva Filho, D. A.; Brédas, J.-L.; Rubahn, H.-G. Org. Electron. 2009, 10 (7) 1228
64. Li, H.; Brédas, J.-L.; Lennartz, C. J. Chem. Phys. 2007, 126 (16) 164704
65. McMahon, D. P.; Troisi, A. J. Phys. Chem. Lett. 2010, 1 (6) 941
66. Malagoli, M.; Brédas, J.-L. Chem. Phys. Lett. 2000, 327 (1-2) 13
67. Becke, A. J. Chem. Phys. 1993, 98 (7) 5648
68. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37 (2) 785
69. Dennler, G.; Scharber, M. C.; Ameri, T.; Denk, P.; Forberich, K.; Waldauf, C.; Brabec, C. J. Adv. Mater. 2008, 20 (3) 579