Molecular insight into the energy levels at the organic donor/acceptor interface: A quantum mechanics/molecular mechanics study

Journal of Physical Chemistry C

Volumn 115, Issue 29, 2011, Pages 14431-14436

  Yost, Shane R ^a   Wang, Lee Ping ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND LEVELS; BULK MATERIALS; EXCITED-STATE ENERGY; LOCAL BINDING ENERGY; METAL-FREE PHTHALOCYANINE; MOLECULAR INSIGHTS; MOLECULAR PACKINGS; ORGANIC DONORS; ORGANIC PHOTOVOLTAICS; ORGANIC-ORGANIC INTERFACE; POLARIZABILITIES; THERMAL FLUCTUATIONS;

CHARGE TRANSFER; ELECTRON AFFINITY; EXCITED STATES; INTERFACES (MATERIALS); ION EXCHANGE; IONIZATION POTENTIAL; MECHANICS; MOLECULAR MODELING; POTENTIAL ENERGY;

BINDING ENERGY;

EID: 79960658852     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp203387m     Document Type: Article

References (48)

1. Pope, M.; Swenberg, C. E. Electronic Processes in Organic Crystals and Polymers; Oxford University Press: New York, 1999.
2. Friend, R.; Gymer, R.; Holmes, A.; Burroughes, J.; Marks, R.; Taliani, C.; Bradley, D.; Dos Santos, D.; Brédas, J.; Logdlund, M.; Salaneck, W. Nature 1999, 397, 121-128
3. Hung, L.; Chen, C. Mater. Sci. Eng. R 2002, 39, 143-222
4. Forrest, S. R. Nature 2004, 428, 911-918
5. Guenes, S.; Neugebauer, H.; Sariciftci, N. S. Chem. Rev. 2007, 107, 1324-1338
6. Brédas, J.-L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Acc. Chem. Res. 2009, 42, 1691-1699
7. Armstrong, N. R.; Wang, W.; Alloway, D. M.; Placencia, D.; Ratcliff, E.; Brumbach, M. Macromol. Rapid Commun. 2009, 30, 717-731
8. Linares, M.; Beljonne, D.; Cornil, J.; Lancaster, K.; Brédas, J.-L.; Verlaak, S.; Mityashin, A.; Heremans, P.; Fuchs, A.; Lennartz, C.; Ide, J.; Mereau, R.; Aurel, P.; Ducasse, L.; Castet, F. J. Phys. Chem. C 2010, 114, 3215-3224
9. Arkhipov, V.; Heremans, P.; Bassler, H. Appl. Phys. Lett. 2003, 82, 4605-4607
10. Ishii, H.; Sugiyama, K.; Ito, E.; Seki, K. Adv. Mater. 1999, 11, 605
11. Anderson, P. Phys. Rev. 1958, 109, 1492-1505
12. Åqvist, J.; Warshel, A. Chem. Rev. 1993, 93, 2523-2544
13. Difley, S.; Wang, L.-P.; Yeganeh, S.; Yost, S. R.; Van Voorhis, T. Acc. Chem. Res. 2010, 43, 995-1004
14. Molodtsova, O.; Schwieger, T.; Knupfer, M. Appl. Surf. Sci. 2005, 252, 143-147
15. Zhang, F.; Vollmer, A.; Zhang, J.; Xu, Z.; Rabe, J.; Koch, N. Org. Electron. 2007, 8, 606-614
16. Abe, T.; Miyakushi, S.; Nagai, K.; Norimatsu, T. Phys. Chem. Chem. Phys. 2008, 10, 1562-1568
17. Hiromitsu, I.; Murakami, Y.; Ito, T. J. Appl. Phys. 2003, 94, 2434-2439
18. Triyana, K.; Yasuda, T.; Fujita, K.; Tsutsui, T. Thin Solid Films 2005, 477, 198-202
19. Forrest, S.; Leu, L.; So, F.; Yoon, W. J. Appl. Phys. 1989, 66, 5908-5914
20. Haskal, E.; Shen, Z.; Burrows, P.; Forrest, S. Phys. Rev. B 1995, 51, 4449-4462
21. Eastwood, D.; Edwards, L.; Gouterma, M.; Steinfel, J. J. Mol. Spectrosc. 1966, 20, 381
22. Dozova, N.; Murray, C.; McCaffrey, J. G.; Shafizadeh, N.; Crepin, C. Phys. Chem. Chem. Phys. 2008, 10, 2167-2174
23. Mizuguchi, J.; Matsumoto, S. J. Phys. Chem. A 1999, 103, 614-616
24. Clarke, T. M.; Ballantyne, A. M.; Nelson, J.; Bradley, D. D. C.; Durrant, J. R. Adv. Funct. Mater. 2008, 18, 4029-4035
25. Zhu, X. Y.; Yang, Q.; Muntwiler, M. Acc. Chem. Res. 2009, 42, 1779-1787
26. Lee, J.; Vandewal, K.; Yost, S. R.; Bahlke, M. E.; Goris, L.; Baldo, M. A.; Manca, J. V.; Van Voorhis, T. J. Am. Chem. Soc. 2010, 132, 11878-11880
27. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217
28. Shao, Y. Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
29. Woodcock, H. L., III; Hodošček, M.; Gilbert, A. T. B.; Gill, P. M. W.; Shaefer, H. F., III; Brooks, B. R. J. Comput. Chem. 2007, 28, 1485-1502
30. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447
31. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009-4037
32. Wu, Q.; Van Voorhis, T. Phys. Rev. A 2005, 72, 024502
33. Lee, J.; Baldo, M. A. personal communication.
34. Santoro, F.; Lami, A.; Improta, R.; Barone, V. J. Chem. Phys. 2007, 126, 184102
35. Santoro, F.; Lami, A.; Improta, R.; Bloino, J.; Barone, V. J. Chem. Phys. 2008, 128, 224311
36. Hattig, C.; Kohn, A. J. Chem. Phys. 2002, 117, 6939-6951
37. Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165-169
38. Head-Gordon, M.; Grana, A. M.; Maurice, D.; White, C. A. J. Phys. Chem. 1995, 99, 14261-14270
39. Spano, F. C. Annu. Rev. Phys. Chem. 2006, 57, 217-243
40. Cornil, J.; dos Santos, D. A.; Crispin, X.; Silbey, R.; Brédas, J. L. J. Am. Chem. Soc. 1998, 120, 1289-1299
41. Mahata, K.; Mahata, P. Maximizing Correlation for Supervised Classification. Proceedings of the 2007 15th International Conference on Digital Signal Processing, 2007; pp 107 - 110.
42. Vazquez, H.; Gao, W.; Flores, F.; Kahn, A. Phys. Rev. B 2005, 71, 041306
43. Verlaak, S.; Beljonne, D.; Cheyns, D.; Rolin, C.; Linares, M.; Castet, F.; Cornil, J.; Heremans, P. Adv. Funct. Mater. 2009, 19, 3809-3814
44. Pensack, R. D.; Asbury, J. B. J. Am. Chem. Soc. 2009, 131, 15986
45. Zhou, Y.; Tvingstedt, K.; Zhang, F.; Du, C.; Ni, W.-X.; Andersson, M. R.; Inganas, O. Adv. Funct. Mater. 2009, 19, 3293-3299
46. Pope, M. J. Chem. Phys. 1962, 36, 2810
47. Zahn, D.; Gavrila, G.; Gorgoi, M. Chem. Phys. 2006, 325, 99-112
48. Rand, B. P.; Genoe, J.; Heremans, P.; Poortmans, J. Prog. Photovoltaics Res. Appl. 2007, 15, 659-676