Interfacial charge transfer and transport in polyacetylene-based heteroionic junctions: Quantum chemistry calculations and molecular dynamics simulations

Macromolecules

Volumn 40, Issue 12, 2007, Pages 4363-4369

  Cao, Hui ^a   Fang, Tao ^a   Li, Shuhua ^a   Ma, Jing ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; POLYACETYLENES; QUANTUM CHEMISTRY;

BAND EDGES; HETEROIONIC JUNCTIONS; INTERFACIAL CHARGE TRANSFER; PERIODIC BOUNDARY CONDITION; POLYACETYLENE-BASED HETEROIONIC JUNCTIONS;

HETEROJUNCTIONS;

EID: 34347393541     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma0703857     Document Type: Article

References (79)

1. Pei, Q.; Yang, Y.; Yu, G.; Zhang, C.; Heeger, A. J. J. Am. Chem. Soc. 1996, 118, 3922.
2. Pei, Q.; Yu, G.; Zhang, C.; Yang, Y.; Heeger, A. J. Science 1995, 269, 1086.
3. deMello, J. C.; Tessler, N.; Graham, S. C.; Friend, R. H. Phys. Rev. B 1998, 57, 12951.
4. Nilsson, D.; Chen, M.; Kugler, T.; Remonen, T.; Armgarth, M.; Berggren, M. Adv. Mater. 2002, 14, 51.
5. Kittlesen, G. P.; White, H. S.; Wrighton, M. S. J. Am. Chem. Soc. 1985, 107, 7373.
6. Ofer, D.; Crooks, R. M.; Wrighton, M. S. J. Am. Chem. Soc. 1990, 112, 7869.
7. Chen, M.; Nilsson, D.; Kugler, T.; Berggren, M.; Remonen, T. Appl. Phys. Lett. 2002, 81, 2011.
8. Cheng, C. H. W.; Boettcher, S. W.; Johnston, D. H.; Lonergan, M. C. J. Am. Chem. Soc. 2004, 126, 8666.
9. Cheng, C. H. W.; Lonergan, M. C. J. Am. Chem. Soc. 2004, 126, 10536.
10. Friend, R. H.; Gymer, R. W.; Holmes, A. B.; Burroughes, J. H.; Marks, R. N.; Taliani, C.; Bradley, D. D. C.; Santos, D. A. D.; Brédas, J. L.; Lögdlund, M.; Salaneck, W. R. Nature (London) 1999, 397, 121.
11. Burroughes, D. D. C.; Brown, A. R.; Marks, R. N.; Mackay, K.; Friend, R. H.; Holmes, A. B. Nature (London) 1990, 347, 539.
12. Braun, D.; Heeger, A. J. Appl. Phys. Lett. 1991, 58, 1982.
13. Lonergan, M. C.; Cheng, C. H.; Langsdorf, B. L.; Zhou, X. J. Am. Chem. Soc. 2002, 124, 690.
14. Langsdorf, B. L.; Zhou, X.; Adler, D. H.; Lonergan, M. C. Macromolecules 1999, 32, 2796.
15. Langsdorf, B. L.; Zhou, X.; Lonergan, M. C. Macromolecules 2001, 34, 2450.
16. Cheng, C. H. W.; Lin, F.; Lonergan, M. C. J. Phys. Chem. B 2005, 109, 10168.
17. There are numerous theoretical works in this field. The list given below is far from complete. (a) Luo, Y.; Wang, C.-K.; Fu, Y. J. Chem. Phys. 2002, 117, 10283.
18. Luo, Y.; Wang, C.-K.; Fu, Y. Chem. Phys. Lett. 2003, 369, 299.
19. Jiang, J.; Kula, M.; Lu, W.; Luo, Y. Nano Lett. 2005, 5, 1551.
20. Zhao, J.; Zeng, C.; Cheng, X.; Wang, K.; Wang, G.; Yang, J.; Hou, J. G.; Zhou, Q. Phys. Rev. Lett. 2005, 95, 045502.
21. Kim, B.; Beebe, J. M.; Jun, Y.; Zhu, X.-Y.; Frisbie, C. D. J. Am. Chem. Soc. 2006, 128, 4970.
22. Li, Z.; Kosov, D. S. J. Phys. Chem. B 2006, 110, 9893.
23. Ke, S.-H.; Baranger, H. U.; Yang, W. J. Am. Chem. Soc. 2004, 126, 15897.
24. Xue, Y.; Datta, S.; Ratner, M. A. Chem. Phys. 2002, 281, 151.
25. Damle, P. S.; Ghosh, A. W.; Datta, S. Phys. Rev. B 2001, 64, 201403.
26. Tada, T.; Nozaki, D.; Kondo, M.; Hamayama, S.; Yoshizawa, K. J. Am. Chem. Soc. 2004, 126, 14182.
27. Jiang, F.; Zhou, Y. X.; Chen, H.; Note, R.; Mizuseki, H.; Kawazoe, Y. Phys. Rev. B 2005, 72, 155408.
28. Hu, W.; Jiang, J.; Nakashima, H.; Luo, Y,; Kashimura, Y.; Chen, K.-Q.; Shuai, Z.; Furukawa, K.; Lu, W.; Liu, Y.; Zhu, D.; Torimitsu, K. Phys. Rev. Lett. 2006, 96, 027801.
29. Yang, W. Phys. Rev. Lett. 1991, 66, 1438.
30. Yang, W.; Lee, T.-S. J. Chem. Phys. 1995, 103, 5674.
31. Lee, T.-S.; York, D. M.; Yang, W. J. Chem. Phys. 1996, 105, 2744.
32. Exner, T. E.; Mezey, P. G. J. Phys. Chem. A 2002, 106, 11791.
33. Exner, T. E.; Mezey, P. G. J. Comput. Chem. 2003, 24, 1980.
34. Exner, T. E.; Mezey, P. G. J. Phys. Chem. A 2004, 108, 4301.
35. Zhang, D. W.; Zhang, J. Z. H. J. Chem. Phys. 2003, 119, 3599.
36. Zhang, D. W.; Xiang, Y.; Zhang, J. Z. H. J. Phys. Chem. B 2003, 107, 12039.
37. Kitaura, K.; Ikeo, E.; Asada, T.; Nakano, T.; Uebayasi, M. Chem. Phys. Lett. 1999, 313, 701.
38. Kitaura, K.; Sugiki, S.-I.; Nakano, T.; Komeiji, Y.; Uebayasi, M. Chem. Phys. Lett. 2001, 336, 163.
39. Fedorov, D. G.; Kitaura, K. J. Chem. Phys. 2004, 120, 6832.
40. Fedorov, D. G.; Kitaura, K. Chem. Phys. Lett. 2004, 389, 129.
41. Li, S.; Li, W.; Fang, T. J. Am. Chem. Soc. 2005, 127, 7215.
42. Ristein, J. J. Phys. D: Appl. Phys. 2006, 39, R71.
43. Zhang, P.; Tevaarwerk, E.; Park, B.-N.; Savage, D. E.; Celler, G. K.; Knezevic, I.; Evans, P. G.; Eriksson, M. A.; Lagally, M. G. Nature (London) 2006, 439, 703.
44. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
45. Becke, A. D.; Roussel, M. R. Phys. Rev. A 1989, 39, 3761.
46. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
47. Frisch, M. J.; et al. Gaussian 03, Revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
48. Salzner, U.; Lagowski, J. B.; Pickup, P. G.; Poirier, R. A. Synth. Met. 1998, 96, 177.
49. Ma, J.; Li, S.; Jiang, Y. Macromolecules 2002, 35, 1199.
50. Yang, S.; Olishevski, P.; Kertesz, M. Synth. Met. 2004, 141, 171.
51. Cao, H.; Ma, J.; Zhang, G.; Jiang, Y. Macromolecules 2005, 38, 1123.
52. 2, Molecular Simulation Inc., version 3.5, 1997.
53. There are numerous works in studies of solvent effects. We only choose some reviews and representative works here. The list given here is far from complete. (a) Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
54. Orozco, M.; Luque, F. J. Chem. Rev. 2000, 100, 4187.
55. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
56. Barone, V.; Cossi, M.; Tomasi, J. J. Comput. Chem. 1998, 19, 404. (e) Gao, J.; Alhambra, C. J. Am. Chem. Soc. 1997, 119, 2962.
57. Cabrai do Couto, P.; Estácio, S. G.; Costa Cabrai, J. J. Chem. Phys. 2005, 123, 054510.
58. Allen, M. P.; Tildesley, D. J. Computational Simulation of Liquids; Oxford: New York, 1987.
59. There are many theoretical works on PA, e.g.: (a) Su. W. P.; Schrieffer, J. R.; Heeger, J. Phys. Rev. Lett. 1979, 42, 1698.
60. Su. W. P.; Schrieffer, J. R.; Heeger, A. J. Phys. Rev. B 1980, 22, 2099.
61. Kivelson, S. Phys. Rev. Lett. 1981, 46, 1344.
62. Kivelson, S. Phys. Rev. B 1982, 25, 3798.
63. Yamabe, T.; Tanaka, K.; Yamanaka, S.; Koike, T.; Fukui, K. J. Chem. Phys. 1985, 82, 5737.
64. Zhao, C.; Sun, Y.; Wang, R. Acta Chim. Sin. 1986, 4, 348.
65. Ma, H.; Liu, C.; Jiang, Y. J. Chem. Phys. 2004, 120, 9316;
66. 2005, 122, 104909;
67. 2005, 123, 084303.
68. Ito, T.; Shirakawa, H.; Ikeda, S. J. Polym. Sci., Chem. Ed. 1974, 12, 11.
69. Chiang, C. K.; Park, Y. W.; Heeger, A. J.; Shirakawa, H.; Louis, E. J.; MacDiarmid, A. G. Phys. Rev. Lett. 1977, 39, 1098.
70. Debye, P. P.; Conwell, E. M. Phys. Rev. 1954, 93, 693.
71. Lee. T. F.; McGill, T. C. J. Appl. Phys. 1975, 46, 373.
72. Fontaine, F. J. Appl. Phys. 1999, 85, 1409.
73. Suzuki, S.; Maeda, F.; Watanabe, Y.; Ogino, T. Phys. Rev. B 2003, 67, 115418.
74. Salzner, U. Synth. Met. 2001, 119, 215.
75. Roncali, J. Chem. Rev. 1997, 97, 173.
76. Reiss, H.; Heller, A. J. Phys. Chem. 1985, 89, 4207.
77. Bayliss, N. S.; McRae, E. G. J. Phys. Chem. 1954, 58, 1002.
78. CRC Handbook of Chemistry and Physics, 81st ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 2000; pp 12-130.
79. Tani, T.; Grant, P. M.; Gill, W. D.; Street, G. B.; Clarke, T. C. Solid State Commun. 1980, 33, 499.