Accurate poly(3-hexylthiophene) forcefield from first-principle modeling

Nanoscience and Nanotechnology Letters

Volumn 4, Issue 7, 2012, Pages 703-711

  To, Tran Thinh ^a   Adams, Stefan ^b  

^a NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^b NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Bulk Heterojunction Morphology; Forcefield for P3HT; Molecular Dynamics Simulations; Organic Photovoltaics

Indexed keywords

AB INITIO ENERGY; BOND ENERGIES; BULK HETEROJUNCTION; BULK-HETEROJUNCTION DEVICES; BULK-HETEROJUNCTIONS; CHAIN CONFORMATIONS; DEVICE PERFORMANCE; EXPERIMENTAL DATA; FORCEFIELD FOR P3HT; FUNCTIONAL FORMS; MD SIMULATION; METHYL ESTERS; MOLECULAR DYNAMICS SIMULATIONS; MORPHOLOGY EVOLUTION; OPTIMIZED STRUCTURES; ORGANIC PHOTOVOLTAICS; POLY-3-HEXYLTHIOPHENE; THIOPHENE RING; TORSIONAL BEHAVIORS; VAN DER WAALS;

CARRIER MOBILITY; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; MORPHOLOGY; OPTIMIZATION; THIOPHENE; VAN DER WAALS FORCES;

HETEROJUNCTIONS;

EID: 84864858949     PISSN: 19414900     EISSN: 19414919     Source Type: Journal    
DOI: 10.1166/nnl.2012.1383     Document Type: Conference Paper

References (32)

1. H. Akamatu, H. Inokuchi, and Y. Matsunaga, Nature 173, 168 (1954
2. C. J. Brabec, Sol. Energ. Mat. Sol. C 83, 273 (2004
3. G. A. Chamberlain, Solar Cells 8, 47 (1983
4. C. W. Tang, Appl. Phys. Lett. 48, 183 (1986
5. G. Yu, J. Gao, J. C. Hummelen, F. Wudl, and A. J. Heeger, Science 270, 1789 (1995
6. M. C. Scharber, D. Mühlbacher, M. Koppe, P. Denk, C. Waldauf, A. J. Heeger, and C. J. Brabec, Adv. Mater. 18, 789 (2006
7. S. E. Shaheen, C. J. Brabec, N. S. Sariciftci, F. Padinger, T. Fromherz, and J. C. Hummelen, Appl. Phys. Lett. 78, 841 (2001
8. J. Liu, Y. Shi, and Y. Yang, Adv. Funct. Mater. 11, 420 (2001
9. F. Padinger, R. S. Rittberger, and N. S. Sariciftci, Adv. Funct. Mater. 13, 85 (2003
10. D. L. Cheung, D. P. McMahon, and A. Troisi, J. Phys. Chem. B 113, 9393 (2009
11. P. Arosio, M. Moreno, A. Famulari, G. Raos, M. Catellani, and S. V. Meille, Chem. Mater. 21, 78 (2008
12. D. M. Huang, R. Faller, K. Do, and A. J. Moulé, J. Chem. Theory Comput. 6, 526 (2009
13. C. Deibel and V. Dyakonov, Rep. Prog. Phys. 73, 096401 (2010
14. V. Marcon and G. Raos, J. Am. Chem. Soc. 128, 1408 (2006
15. V. Marcon and G. Raos, J. Phys. Chem. B 108, 18053 (2004
16. D. L. Cheung, D. P. McMahon, and A. Troisi, J. Am. Chem. Soc. 131, 11179 (2009
17. A. Buono, N. H. Son, G. Raos, L. Gila, A. Cominetti, M. Catellani, and S. V. Meille, Macromolecules 43, 6772 (2010
18. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996
19. M. Moreno, M. Casalegno, G. Raos, S. V. Meille, and R. Po, J. Phys. Chem. B 114, 1591 (2010
20. S. B. Darling and M. Sternberg, J. Phys. Chem. B 113, 6215 (2009
21. N. Kayunkid, S. Uttiya, and M. Brinkmann, Macromolecules 43, 4961 (2010
22. Forcite Plus, Accelrys Inc., San Diego, CA (2008), http://accelrys. com/products/datasheets/forcite-plus.pdf.
23. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996
24. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996
25. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994
26. J. Mårdalen, E. J. Samuelsen, O. R. Gautun, and P. H. Carlsen, Solid State Commun. 77, 337 (1991
27. A. Zen, M. Saphiannikova, D. Neher, J. Grenzer, S. Grigorian, U. Pietsch, U. Asawapirom, S. Janietz, U. Scherf, I. Lieberwirth, and G. Wegner, Macromolecules 39, 2162 (2006
28. J. Zhao, A. Swinnen, G. Van Assche, J. Manca, D. Vanderzande, and B. V. Mele, J. Phys. Chem. B 113, 1587 (2009
29. P. E. Hopkinson, P. A. Staniec, A. J. Pearson, A. D. F. Dunbar, T. Wang, A. J. Ryan, R. A. L. Jones, D. G. Lidzey, and A. M. Donald, Macromolecules 44, 2908 (2011
30. S. Joshi, P. Pingel, S. Grigorian, T. Panzner, U. Pietsch, D. Neher, M. Forster, and U. Scherf, Macromolecules 42, 4651 (2009
31. G. W. Heffner and D. S. Pearson, Macromolecules 24, 6295 (1991
32. O. Kratky and G. Porod, Recl. Trav. Chim. Pays-Bas 68, 1106 (1949).