Modeling outer-sphere disorder in the symmetry breaking of PPV

Journal of Chemical Physics

Volumn 130, Issue 15, 2009, Pages

  Liu, L Angela ^a   Yaron, David J ^b  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVITY; ALL-ATOM MODELS; CENTROSYMMETRIC; CHARGE TRANSPORTS; DETAILED MODELS; ELECTROABSORPTION SPECTROSCOPIES; ELECTRONIC STRUCTURE CALCULATIONS; ELECTROSTATIC ENVIRONMENTS; ELECTROSTATIC POTENTIALS; GAUSSIAN; LATTICE MODELS; LATTICE SPACINGS; MULTIPOLE MOMENTS; MULTIPOLES; ORGANIC GLASS; ORGANIC MATERIALS; ORIENTATIONAL CORRELATIONS; PHOTOPHYSICS; POLY(PARA-PHENYLENE VINYLENE); POOLE-FRENKEL BEHAVIORS; QUADRUPOLE; QUADRUPOLE MOMENTS; QUANTITATIVE MEASURES; SIMPLE MODELS; SOLVENT MOLECULES; SYMMETRY-BREAKING;

ATOMS; CONJUGATED POLYMERS; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; ELECTROSTATICS; GLASS; MOLECULES; ORGANIC POLYMERS; SPHERES;

SOLVENTS;

GLASS; POLY(4 PHENYLENEVINYLENE); POLY(4-PHENYLENEVINYLENE); POLYVINYL DERIVATIVE; SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON;

COMPUTER SIMULATION; ELECTRONS; GLASS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; POLYVINYLS; SOLVENTS;

EID: 65349164102     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3107249     Document Type: Article

References (43)

1. J. M. Sin and Z. G. Soos, Philos. Mag. PMHABF 1478-6435 10.1080/1364281021000045788 83, 901 (2003).
2. C. F. Wang, J. D. White, T. L. Lim, J. H. Hsu, S. C. Yang, W. S. Fann, K. Y. Peng, and S. A. Chen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67. 035202 67, 035202 (2003).
3. A. J. Mozer, P. Denk, M. C. Scharber, H. Neugebauer, N. S. Sariciftci, P. Wagner, L. Lutsen, and D. Vanderzande, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp049918t 108, 5235 (2004).
4. Primary Photoexcitations in Conjugated Polymers: Molecular Exciton versus Semiconductor Band Model, edited by, N. S. Sariciftci, (World Scientific, Singapore, 1997).
5. Y. Tanabe, Springer Ser. Mater. Sci. SSMSE2 0933-033X 35, 319 (1999).
6. R. H. Friend, R. W. Gymer, A. B. Holmes, J. H. Burroughes, R. N. Marks, C. Taliani, D. D. C. Bradley, D. A. D. Santos, J. L. Bŕdas, M. Lögdlund, Nature (London) NATUAS 0028-0836 10.1038/16393 397, 121 (1999).
7. J. -L. Bŕdas, J. Cornil, D. Beljonne, D. A. D. Santos, and Z. Shuai, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar9800338 32, 267 (1999).
8. B. J. Schwartz, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.54.011002.103811 54, 141 (2003).
9. F. Laquai, G. Wegner, and H. Baessler, Philos. Trans. R. Soc. London, Ser. A PTRMAD 0962-8428 365, 1473 (2007).
10. B. J. Schwartz, Nat. Mater. 7, 427 (2008). 1476-1122
11. W. Barford, Electronic and Optical Properties of Conjugated Polymers (Oxford University Press, Oxford, 2005).
12. L. P. Candeias, F. C. Grozema, G. Padmanaban, S. Ramakrishnan, L. D. A. Siebbeles, and J. M. Warman, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp021656c 107, 1554 (2003).
13. G. Rossi, R. R. Chance, and R. Silbey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456193 90, 7594 (1989).
14. S. N. Yaliraki and R. J. Silbey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470782 104, 1245 (1996).
15. G. C. Claudio and E. R. Bittner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1413975 115, 9585 (2001).
16. G. C. Claudio and E. R. Bittner, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp027746z 107, 7092 (2003).
17. G. Gradl, B. E. Kohler, and C. Westerfield, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463717 97, 6064 (1992).
18. B. E. Kohler and J. C. Woehl, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469030 102, 7773 (1995).
19. F. Hide, M. A. Diaz-Garcia, B. J. Schwartz, M. R. Anderson, Q. Pei, and A. J. Heeger, Science SCIEAS 0036-8075 10.1126/science.273.5283.1833 273, 1833 (1996).
20. J. H. Burroughes, D. D. C. Bradley, A. R. Brown, R. N. Marks, K. Mackay, R. H. Friend, P. L. Burns, and A. B. Holmes, Nature (London) NATUAS 0028-0836 10.1038/347539a0 347, 539 (1990).
21. G. Gustafsson, Y. Cao, G. M. Treacy, F. Klavetter, N. Colaneri, and A. J. Heeger, Nature (London) NATUAS 0028-0836 10.1038/357477a0 357, 477 (1992).
22. N. Kirova, S. Brazovskii, and A. R. Bishop, Synth. Met. SYMEDZ 0379-6779 10.1016/S0379-6779(98)00174-X 100, 29 (1999).
23. H. L. Kwok and J. B. Xu, in Proceedings of the Sixth Chinese Optoelectronics Symposium, edited by, H. -S. Kwok, and, K. T. Chan, (Institute of Electrical and Electronics Engineers, New York, 2003), pp. 259-262.
24. G. Weiser and A. Horvath, in Primary Photoexcitations in Conjugated Polymers, edited by, N. S. Sariciftci, (World Scientific, Singapore, 1997), pp. 318-362.
25. S. Wachsmann-Hogiu, L. A. Peteanu, L. A. Liu, D. J. Yaron, and J. Wildeman, J. Phys. Chem. 107, 5133 (2003). 0022-3654
26. L. L. Premvardhan, S. Wachsmann-Hogiu, L. A. Peteanu, D. J. Yaron, P. -C. Wang, and A. G. MacDiarmid, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1388559 115, 4359 (2001).
27. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00299a024 107, 3902 (1985).
28. L. Reynolds, J. A. Gardecki, S. J. V. Frankland, M. L. Horng, and M. Maroncelli, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp953110e 100, 10337 (1996).
29. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
30. A. R. Leach, Molecular Modelling: Principles and Applications, 2nd ed. (Prentice-Hall, New York, 2001), Chap..
31. Due to the lack of literature values of the density of organic solvent glasses, we used the liquid density at room temperature for the three model solvents: 0.7457 g/ml for cyclopentane, 0.8765 g/ml for benzene, and 0.8833 g/ml for THF. These values of density were obtained from CRC Handbook of Chemistry and Physics (3rd Electronic Edition). We found that although the solid density is slightly higher than the liquid density, for disordered glasses, the magnitude of density increase does not change the glass structures significantly.
32. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in C: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, New York, 1992), Chap..
33. A. Tomlinson and D. Yaron, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10336 24, 1782 (2003).
34. A. Chowdhury, L. Yu, I. Raheem, L. Peteanu, L. A. Liu, and D. J. Yaron, J. Phys. Chem. A 107, 3351 (2003). 1089-5639
35. M. Liess, S. Jeglinski, Z. V. Vardeny, M. Ozaki, K. Yoshino, Y. Ding, and T. Barton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.15712 56, 15712 (1997).
36. F. C. Grozema, L. P. Candeias, M. Swart, P. T. van Duijnen, J. Wildeman, G. Hadziioanou, L. D. A. Siebbeles, and J. M. Warman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1522374 117, 11366 (2002).
37. H. Bässler, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.2221750102 175, 15 (1993).
38. Y. N. Gartstein and E. M. Conwell, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)01031-4 245, 351 (1995).
39. D. H. Dunlap, P. E. Parris, and V. M. Kenkre, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.542 77, 542 (1996).
40. S. V. Novikov and A. V. Vannikov, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100040a001 99, 14573 (1995).
41. S. V. Novikov, D. H. Dunlap, and V. M. Kenkre, Proc. SPIE PSISDG 0277-786X 10.1117/12.328158 3471, 181 (1998).
42. S. V. Novikov, D. H. Dunlap, V. M. Kenkre, P. E. Parris, and A. V. Vannikov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.4472 81, 4472 (1998).
43. S. V. Novikov, J. Polym. Sci., Part B: Polym. Phys. JPBPEM 0887-6266 10.1002/polb.10643 41, 2584 (2003).