Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches

Journal of Chemical Physics

Volumn 140, Issue 2, 2014, Pages

  Stehr, V ^a   Engels, B ^a   Deibel, C ^a   Fink, R F ^b  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANTHRACENE CRYSTALS; DIRECTIONAL ANALYSIS; EXCITON DIFFUSION LENGTH; EXTRAPOLATION SCHEMES; GEOMETRICAL STRUCTURE; MONTE CARLO APPROACH; ORGANIC OPTOELECTRONICS; SEMICONDUCTOR CRYSTALS;

ANTHRACENE; DIFFUSION; NAPHTHALENE; OPTOELECTRONIC DEVICES;

EXCITONS;

EID: 84892579041     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4858464     Document Type: Article

References (102)

1. N. R. Armstrong, W. Wang, D. M. Alloway, D. Placencia, E. Ratcliff, and M. Brumbach, Macromol. Rapid Commun. 30, 717 (2009). 10.1002/marc.200900075
2. R. Meerheim, B. Luessem, and K. Leo, Proc. IEEE 97, 1606 (2009). 10.1109/JPROC.2009.2022418
3. A. P. Kulkarni, C. J. Tonzola, A. Babel, and S. A. Jenekhe, Chem. Mater. 16, 4556 (2004). 10.1021/cm049473l
4. C. Dimitrakopoulos and P. Malenfant, Adv. Mater. 14, 99 (2002). 10.1002/1521-4095(20020116)14:2<99::AID-ADMA99 3.0.CO;2-9
5. C. R. Newman, C. D. Frisbie, D. A. da Silva Filho, J.-L. Brédas, P. C. Ewbank, and K. R. Mann, Chem. Mater. 16, 4436 (2004). 10.1021/cm049391x
6. A. Facchetti, Mater. Today 10, 28 (2007). 10.1016/S1369-7021(07)70017-2
7. V. Subramanian, P. Chang, J. Lee, S. Molesa, and S. Volkman, IEEE Trans. Comp. Packaging Technol. 28, 742 (2005). 10.1109/TCAPT.2005.859672
8. K. Myny, S. Steudel, S. Smout, P. Vicca, F. Furthner, B. van der Putten, A. Tripathi, G. Gelinck, J. Genoe, W. Dehaene, and P. Heremans, Org. Electron. 11, 1176 (2010). 10.1016/j.orgel.2010.04.013
9. M. Riede, T. Mueller, W. Tress, R. Schueppel, and K. Leo, Nanotechnology 19, 424001 (2008). 10.1088/0957-4484/19/42/424001
10. B. Kippelen and J.-L. Brédas, Energy Environ. Sci. 2, 251 (2009). 10.1039/b812502n
11. G. Dennler, M. C. Scharber, and C. J. Brabec, Adv. Mater. 21, 1323 (2009). 10.1002/adma.200801283
12. G. Chidichimo and L. Filippelli, Int. J. Photoenergy 2010, 123534 (2010). 10.1155/2010/123534
13. C. Deibel and V. Dyakonov, Rep. Prog. Phys. 73, 096401 (2010). 10.1088/0034-4885/73/9/096401
14. C. Kittel, Introduction to Solid State Physics, 7th ed. (John Wiley Sons, New York, 1996).
15. S. Barth and H. Bässler, Phys. Rev. Lett. 79, 4445 (1997). 10.1103/PhysRevLett.79.4445
16. N. Kirova, S. Brazovskii, and A. Bishop, Synth. Met. 100, 29 (1999). 10.1016/S0379-6779(98)00174-X
17. R. N. Marks, J. J. M. Halls, D. D. C. Bradley, R. H. Friend, and A. B. Holmes, J. Phys.: Condens. Matter 6, 1379 (1994). 10.1088/0953-8984/6/7/009
18. P. B. Miranda, D. Moses, and A. J. Heeger, Phys. Rev. B 64, 081201 (2001). 10.1103/PhysRevB.64.081201
19. R. C. Powell and Z. G. Soos, J. Lumin. 11, 1 (1975). 10.1016/0022- 2313(75)90077-0
20. P. Peumans, S. Uchida, and S. R. Forrest, Nature (London) 425, 158 (2003). 10.1038/nature01949
21. S.-B. Rim, R. F. Fink, J. C. Schöneboom, P. Erk, and P. Peumans, Appl. Phys. Lett. 91, 173504 (2007). 10.1063/1.2783202
22. K. J. Bergemann and S. R. Forrest, Appl. Phys. Lett. 99, 243303 (2011). 10.1063/1.3668106
23. M. Black, C. Chavez, and E. Brosha, Org. Electron. 8, 601 (2007). 10.1016/j.orgel.2007.04.011
24. H. Gommans, S. Schols, A. Kadashchuk, P. Heremans, and S. C. J. Meskers, J. Phys. Chem. C 113, 2974 (2009). 10.1021/jp809802q
25. S.-B. Rim and P. Peumans, J. Appl. Phys. 103, 124515 (2008). 10.1063/1.2939071
26. B. J. Mulder, Philips Res. Rep. 22, 142 (1967).
27. T. Stübinger and W. Brütting, J. Appl. Phys. 90, 3632 (2001). 10.1063/1.1394920
28. D. M. Adams, J. Kerimo, D. B. OConnor, and P. F. Barbara, J. Phys. Chem. A 103, 10138 (1999). 10.1021/jp992143h
29. B. A. Gregg, J. Sprague, and M. W. Peterson, J. Phys. Chem. B 101, 5362 (1997). 10.1021/jp9703263
30. V. Bulović and S. Forrest, Chem. Phys. 210, 13 (1996). 10.1016/0301-0104(96)00115-2
31. D. Kurrle and J. Pflaum, Appl. Phys. Lett. 92, 133306 (2008). 10.1063/1.2896654
32. T. Kietzke, Adv. OptoElectron. 2007, 40285 (2007). 10.1155/2007/40285
33. C. Quarti, D. Fazzi, and M. Tommasini, Chem. Phys. Lett. 496, 284 (2010). 10.1016/j.cplett.2010.07.062
34. M. Galanin and S. Khan-Magometova, J. Lumin. 18-19 (Part 1), 37 (1979). 10.1016/0022-2313(79)90069-3
35. J. Aaviksoo, J. Lumin. 48-49 (Part 1), 57 (1991). 10.1016/0022-2313(91) 90076-8
36. S. Brazovskii and N. Kirova, Chem. Soc. Rev. 39, 2453 (2010). 10.1039/b917724h
37. A. K. Tripathi and J. Pflaum, Appl. Phys. Lett. 89, 082103 (2006). 10.1063/1.2338587
38. A. K. Topczak, T. Roller, B. Engels, W. Brütting, and J. Pflaum, arXiv:1207.1036 [cond-mat.mtrl-sci] (2012).
39. V. May and O. Kühn, Charge and Energy Transfer Dynamics in Molecular Systems, 3rd ed. (Wiley-VCH, 2011).
40. G. D. Scholes, Ann. Rev. Phys. Chem. 54, 57 (2003). 10.1146/annurev. physchem.54.011002.103746
41. K. F. Wong, B. Bagchi, and P. J. Rossky, J. Phys. Chem. A 108, 5752 (2004). 10.1021/jp037724s
42. E. Hennebicq, G. Pourtois, G. D. Scholes, L. M. Herz, D. M. Russell, C. Silva, S. Setayesh, A. C. Grimsdale, K. Müllen, J.-L. Brédas, and D. Beljonne, J. Am. Chem. Soc. 127, 4744 (2005). 10.1021/ja0488784
43. F. Spano and S. Siddiqui, Chem. Phys. Lett. 314, 481 (1999). 10.1016/S0009-2614(99)01078-7
44. M. Malagoli, V. Coropceanu, D. A. da Silva Filho, and J. L. Brédas, J. Chem. Phys. 120, 7490 (2004). 10.1063/1.1687675
45. F. Duschinsky, Acta Physicochim. URSS 7, 551 (1937).
46. E. S. Medvedev and V. I. Osherov, Radiationless Transitions in Polyatomic Molecules, Springer Series in Chemical Physics Vol. 57 (Springer, 1995).
47. V. Coropceanu, J. Cornil, D. A. da Silva Filho, Y. Olivier, R. Silbey, and J.-L. Brédas, Chem. Rev. 107, 926 (2007). 10.1021/cr050140x
48. V. Zhdanov, Surf. Sci. 149, L13 (1985). 10.1016/S0039-6028(85)80004-2
49. A. V. Myshlyavtsev, A. A. Stepanov, C. Uebing, and V. P. Zhdanov, Phys. Rev. B 52, 5977 (1995). 10.1103/PhysRevB.52.5977
50. V. Stehr, J. Pfister, R. F. Fink, B. Engels, and C. Deibel, Phys. Rev. B 83, 155208 (2011). 10.1103/PhysRevB.83.155208
51. Z. G. Yu, D. L. Smith, A. Saxena, R. L. Martin, and A. R. Bishop, Phys. Rev. Lett. 84, 721 (2000). 10.1103/PhysRevLett.84.721
52. Z. G. Yu, D. L. Smith, A. Saxena, R. L. Martin, and A. R. Bishop, Phys. Rev. B 63, 085202 (2001). 10.1103/PhysRevB.63.085202
53. A. Einstein, Ann. Phys. 322, 549 (1905). 10.1002/andp.19053220806
54. M. von Smoluchowski, Ann. Phys. 326, 756 (1906). 10.1002/andp.19063261405
55. V. Stehr, R. F. Fink, B. Engels, and C. Deibel, Singlet exciton diffusion in organic crystals based on Marcus transfer rates., J. Chem. Theory Comput. (submitted).
56. R. A. Marcus, J. Chem. Phys. 129, 966 (1956). 10.1063/1.1742723
57. R. A. Marcus, Rev. Mod. Phys. 65, 599 (1993). 10.1103/RevModPhys.65.599
58. H. Houili, E. Tutiš, I. Batistić, and L. Zuppiroli, J. Appl. Phys. 100, 033702 (2006). 10.1063/1.2222041
59. T. Förster, Ann. Phys. 437, 55 (1948). 10.1002/andp.19484370105
60. R. Fink, J. Pfister, A. Schneider, H. Zhao, and B. Engels, Chem. Phys. 343, 353 (2008). 10.1016/j.chemphys.2007.08.021
61. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989). 10.1016/0009-2614(89)85118-8
62. TURBOMOLE V6.2, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com, 2010.
63. S. Grimme, J. Chem. Phys. 118, 9095 (2003). 10.1063/1.1569242
64. A. Hellweg, S. A. Grün, and C. Hättig, Phys. Chem. Chem. Phys. 10, 4119 (2008). 10.1039/b803727b
65. O. Christiansen, H. Koch, and P. Jorgensen, Chem. Phys. Lett. 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
66. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000). 10.1063/1.1290013
67. C. Hättig, J. Chem. Phys. 118, 7751 (2003). 10.1063/1.1564061
68. A. Köhn and C. Hättig, J. Chem. Phys. 119, 5021 (2003). 10.1063/1.1597635
69. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
70. M. Kasha, Discuss. Faraday Soc. 9, 14 (1950). 10.1039/df9500900014
71. A. S. Davydov, Sov. Phys. Usp. 7, 145 (1964). 10.1070/ PU1964v007n02ABEH003659
72. W. Liu, V. Settels, P. H. P. Harbach, A. Dreuw, R. F. Fink, and B. Engels, J. Comput. Chem. 32, 1971 (2011). 10.1002/jcc.21781
73. V. Settels, W. Liu, J. Pflaum, R. F. Fink, and B. Engels, J. Comput. Chem. 33, 1544 (2012). 10.1002/jcc.22986
74. A. Schubert, V. Settels, W. Liu, F. Würthner, C. Meier, R. F. Fink, S. Schindlbeck, S. Lochbrunner, B. Engels, and V. Engel, J. Phys. Chem. Lett. 4, 792 (2013). 10.1021/jz4000752
75. H. Yamagata, J. Norton, E. Hontz, Y. Olivier, D. Beljonne, J. L. Brédas, R. J. Silbey, and F. C. Spano, J. Chem. Phys. 134, 204703 (2011). 10.1063/1.3590871
76. L. Sebastian, G. Weiser, G. Peter, and H. Bässler, Chem. Phys. 75, 103 (1983). 10.1016/0301-0104(83)85012-5
77. D. L. Dexter, J. Chem. Phys. 21, 836 (1953). 10.1063/1.1699044
78. J. N. Murrell and J. Tanaka, J. Mol. Phys. 7, 363 (1963). 10.1080/00268976300101131
79. B. P. Krueger, G. D. Scholes, and G. R. Fleming, J. Phys. Chem. B 102, 5378 (1998). 10.1021/jp9811171
80. J. Schirmer, Phys. Rev. A 26, 2395 (1982). 10.1103/PhysRevA.26.2395
81. C. W. Padgett, H. D. Arman, and W. T. Pennington, Cryst. Growth Des. 7, 367 (2007). 10.1021/cg0605943
82. C. P. Brock and J. D. Dunitz, Acta Cryst. B 46, 795 (1990). 10.1107/S0108768190008382
83. J. Ferguson, L. W. Reeves, and W. G. Schneider, Can. J. Chem. 35, 1117 (1957). 10.1139/v57-152
84. H. B. Klevens and J. R. Platt, J. Chem. Phys. 17, 470 (1949). 10.1063/1.1747291
85. W. Kutzelnigg, Einführung in die Theoretische Chemie, 2nd ed. (Wiley-VCH, 1993).
86. J. Speight and N. A. Lange, Langes Handbook of Chemistry, 16th ed. (McGraw-Hill, New York, 2005).
87. M. D. Galanin and Z. A. Chizhikova, Opt. Spectrosc. 11, 143 (1961).
88. J. B. Birks, T. A. King, and I. H. Munro, Proc. Phys. Soc. 80, 355 (1962). 10.1088/0370-1328/80/2/302
89. F. Heisel, J. A. Miehe, M. Schott, and B. Sipp, Mol. Cryst. Liq. Cryst. 41, 251 (1978). 10.1080/00268947808070310
90. E. Di Donato, R. P. Fornari, S. Di Motta, Y. Li, Z. Wang, and F. Negri, J. Phys. Chem. B 114, 5327 (2010). 10.1021/jp101040r
91. S. Di Motta, M. Siracusa, and F. Negri, J. Phys. Chem. C 115, 20754 (2011). 10.1021/jp207333y
92. W. R. Lambert, P. M. Felker, J. A. Syage, and A. H. Zewail, J. Chem. Phys. 81, 2195 (1984). 10.1063/1.447922
93. R. P. Steiner and J. Michl, J. Am. Chem. Soc. 100, 6861 (1978). 10.1021/ja00490a011
94. A. Bergman and J. Jortner, Chem. Phys. Lett. 15, 309 (1972). 10.1016/0009-2614(72)80178-7
95. N. Karl, H. Rohrbacher, and D. Siebert, Phys. Status Solidi A 4, 105 (1971). 10.1002/pssa.2210040111
96. R. W. Munn, J. R. Nicholson, H. P. Schowob, and D. F. Williams, J. Chem. Phys. 58, 3828 (1973). 10.1063/1.1679735
97. D. Donati and J. O. Williams, Mol. Cryst. Liq. Cryst. 44, 23 (1978). 10.1080/00268947808084965
98. M. D. Cohen, E. Klein, and Z. Ludmer, Chem. Phys. Lett. 37, 611 (1976). 10.1016/0009-2614(76)85050-6
99. J. B. Birks, Proc. Phys. Soc. 79, 494 (1962). 10.1088/0370-1328/79/3/306
100. J. B. Birks, Mol. Cryst. Liq. Cryst. 28, 117 (1974). 10.1080/ 15421407408083156
101. R. G. Kepler and R. E. Merrifield, J. Chem. Phys. 40, 1173 (1964). 10.1063/1.1725280
102. J. S. Meth, C. Marshall, and M. Fayer, Solid State Commun. 74, 281 (1990). 10.1016/0038-1098(90)90186-F