Molecular Dynamics of the Assembly Modes of the Oligothiophene Polymers with Different Chain Lengths

Abstract:

The spatial packing modes of organic hole transporting materials exert a significant effect on the charge mobility. However it is difficult to reasonably design the materials with high-charge transfer performances due to the limits of the data regarding crystal structures. In this work, molecular dynamics simulation was used to find the new spatial packing ways of organic photoelectric materials containing oligothiophene based on randomly distributed initial structures. This work lays a theoretical foundation for designing favorable organic carrier transporting materials.

• Periodical: Key Engineering Materials (Volume 727)
• Pages: 476-481
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.727.476
• Online since: January 2017
• Authors: Li Lin Zhu, Bing Zhang, Kai Xuan Zhou, Jian Xi Yao, Song Yuan Dai
• Keywords: Molecular Dynamics Simulation, Oligothiophene, Self-Assembly, Solar Cells

References

[1] H.M. Chen and B.S. Jin: Nanoelectronic Device & Technology, Vol. 47 (2010) No. 8, p.470. (In Chinese).

[2] G. R. Hutchison, M. A. Ratner and T. J. Marks: J. Am. Chem. Soc, Vol. 127 (2005), p.16866.

[3] Gaussian 09, Revision E. 01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, (2009).

[4] D. N. Theodorou and U. W. Suter: Macromolecules, Vol. 18 (1985), p.1467.

[5] D. A. Case, T. A. Darden, T. E. Cheatham, III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, M. Crowley, R. C. Walker, W. Zhang, K. M. Merz, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossváry, K. -F. Wong, F. Paesani, J. Vanicek, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, L. Yang, C. Tan, J. Mongan, V. Hornak, G. Cui, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin, and P. A. Kollman, AMBER 10, University of California, San Francisco, (2008).

[6] F. Van Bolhuis, H. Wynberg, E. E. Havinga, E. F. Meijer and E. G. J. Staring: Synth. Met, Vol. 30 (1989), p.381.

[7] W Porzio, S Destri, M Mascherpa and S Brückner: Acta Polymerica. Vol. 44 (1993), p.266.

DOI: 10.1002/actp.1993.010440602

[8] Reiko Azumi, Midori Goto, Kazumasa Honda and Mutsuyoshi Matsumoto: Bull. Chem. Soc. Jpn, Vol. 76 (2003), p.1561.

[9] D. Fichou, B. Bachet, F. Demanze, I. Billy, G. Horowitz and F. Garnier: Adv. Mater, Vol. 8 (1996), p.500.

DOI: 10.1002/adma.19960080610