Atomistic Simulation of Phase Transitions and Charge Mobility for the Organic Semiconductor Ph-BTBT-C10
Source abstract
Abstract
We present a computational study of the molecular organization and charge mobility of Ph-BTBT-C10, a high performance organic semiconductor of considerable current interest. We have observed for the first time by atomistic molecular dynamics the formation of an ordered smectic phase on cooling down from the isotropic melt and upon heating the crystal, for this system, in good agreement with experiment. Although we could observe only a smectic A and not a smectic E phase, the temperature variation of the hole mobility estimated from hopping model calculations reproduces the main features of experiments. The crystal phase is characterized by high mobility bilayers defined by the aromatic π-conjugated cores, but it is effectively insulating in the orthogonal direction. The smectic phase is characterized by more disordered monolayers, which have a good in-plane mobility and a lower, but still appreciable, degree of charge transport across the layers. This feature may be advantageous for applications requiring materials with evenly balanced, three-dimensional conduction paths.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Organic Electronics and Photovoltaics · Conducting polymers and applications · Organic and Molecular Conductors Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry, Materials and Chemical Engineering “G. Natta”, Politecnico di Milano, via L. Mancinelli 7, 20131 Milano, Italy
Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna, viale Risorgimento 4, 40136 Bologna, Italy
Funding
Engineering and Physical Sciences Research Council · Ministero dell?Istruzione, dell?Universit? e della Ricerca · Isaac Newton Institute for Mathematical Sciences
References (73)
Show source-provided references
1. Brédas J.-L. · 201610.1142/9678-vol1 ↗
2. Samorì P. · 201110.1002/9783527689897 ↗
3. Da Como E. · 201610.1039/9781782624066 ↗
4. 10.1021/acs.accounts.5b0043810.1021/acs.accounts.5b00438 ↗
5. 10.1002/adma.20120086210.1002/adma.201200862 ↗
6. 10.1021/cm049577w10.1021/cm049577w ↗
7. 10.1103/RevModPhys.65.59910.1103/RevModPhys.65.599 ↗
8. 10.1021/ja042390l10.1021/ja042390l ↗
9. 10.1021/cr050140x10.1021/cr050140x ↗
10. 10.1002/pssa.20170067610.1002/pssa.201700676 ↗
11. 10.1002/adma.20100350310.1002/adma.201003503 ↗
12. 10.1039/c0cs00198h10.1039/c0cs00198h ↗
13. 10.1021/ct200388s10.1021/ct200388s ↗
14. 10.1038/ncomms145110.1038/ncomms1451 ↗
15. 10.1380/ejssnt.2018.7910.1380/ejssnt.2018.79 ↗
16. 10.1039/C8TC00447A10.1039/C8TC00447A ↗
17. 10.1002/marc.20090025110.1002/marc.200900251 ↗
18. 10.1016/j.tsf.2013.10.05110.1016/j.tsf.2013.10.051 ↗
19. 10.1002/adfm.20180483810.1002/adfm.201804838 ↗
20. 10.1002/adma.20100447410.1002/adma.201004474 ↗
21. 10.1038/nature1031310.1038/nature10313 ↗
22. 10.1038/ncomms782810.1038/ncomms7828 ↗
23. 10.1021/acs.chemmater.8b0275710.1021/acs.chemmater.8b02757 ↗
24. 10.1016/j.matchemphys.2018.09.06410.1016/j.matchemphys.2018.09.064 ↗
25. 10.1021/acsami.8b1615810.1021/acsami.8b16158 ↗
26. 10.1002/adma.20150032210.1002/adma.201500322 ↗
27. 10.1002/adma.20160128510.1002/adma.201601285 ↗
28. 10.1021/ja074841i10.1021/ja074841i ↗
29. 10.1039/C7RA11727B10.1039/C7RA11727B ↗
30. 10.1016/j.orgel.2019.01.01010.1016/j.orgel.2019.01.010 ↗
31. 10.1021/jp405480h10.1021/jp405480h ↗
32. 10.1063/1.482116210.1063/1.4821162 ↗
33. 10.1021/acs.jpcc.8b0438610.1021/acs.jpcc.8b04386 ↗
34. 10.1021/jp907042310.1021/jp9070423 ↗
35. 10.1039/c2jm34837c10.1039/c2jm34837c ↗
36. Muccioli, L.; D’Avino, G.; Berardi, R.; Orlandi, S.; Pizzirusso, A.; Ricci, M.; Roscioni, O. M.; Zannoni, C. In Multiscale Modelling of Organic and Hybrid Photovoltaics; Beljonne, D., Cornil, J., Eds. Springer: Berlin, 2014; pp 39–101.10.1007/128_2013_470 ↗
37. 10.1002/jcc.2028910.1002/jcc.20289 ↗
38. 10.1002/jcc.2003510.1002/jcc.20035 ↗
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
40. 10.1063/1.47852210.1063/1.478522 ↗
41. 10.1002/cphc.20140008210.1002/cphc.201400082 ↗
42. 10.1002/jcc.54011040410.1002/jcc.540110404 ↗
43. 10.7567/APEX.7.09160110.7567/APEX.7.091601 ↗
44. 10.1021/ja00237a00710.1021/ja00237a007 ↗
45. 10.1002/wcms.127310.1002/wcms.1273 ↗
46. 10.1039/C4TC00502C10.1039/C4TC00502C ↗
47. 10.1021/acs.jpclett.5b0170910.1021/acs.jpclett.5b01709 ↗
48. 10.1021/jz100104910.1021/jz1001049 ↗
49. 10.1021/jp404693510.1021/jp4046935 ↗
50. 10.1039/C8CP01640B10.1039/C8CP01640B ↗
51. 10.1021/acs.jpclett.5b0170910.1021/acs.jpclett.5b01709 ↗
52. 10.1088/0953-8984/28/43/43300210.1088/0953-8984/28/43/433002 ↗
53. 10.1021/ja061827h10.1021/ja061827h ↗
54. 10.1039/c002337j10.1039/c002337j ↗
55. 10.1002/wcms.132710.1002/wcms.1327 ↗
56. 10.1126/science.290.5489.11410.1126/science.290.5489.114 ↗
57. 10.1063/1.499696910.1063/1.4996969 ↗
58. 10.1016/0021-9991(75)90060-110.1016/0021-9991(75)90060-1 ↗
59. 10.1021/jp101040r10.1021/jp101040r ↗
60. 10.1002/cphc.20080023110.1002/cphc.200800231 ↗
61. 10.1021/acs.chemmater.5b0081010.1021/acs.chemmater.5b00810 ↗
62. Zannoni, C. In The Molecular Physics of Liquid Crystals; Luckhurst, G. R., Gray, G. W., Eds. Academic Press: London, 1979; pp 51–83.
63. 10.1063/1.480427010.1063/1.4804270 ↗
64. Gray G. W. · 1984
65. 10.1103/PhysRevB.28.78410.1103/PhysRevB.28.784 ↗
66. 10.1103/PhysRevLett.57.9810.1103/PhysRevLett.57.98 ↗
67. 10.1103/PhysRevLett.61.41610.1103/PhysRevLett.61.416 ↗
68. 10.1002/adma.20170725610.1002/adma.201707256 ↗
69. 10.1002/pssb.20135033910.1002/pssb.201350339 ↗
70. 10.1143/JJAP.38.L103810.1143/JJAP.38.L1038 ↗
71. 10.1039/C8TC04536D10.1039/C8TC04536D ↗
72. 10.1126/sciadv.170118610.1126/sciadv.1701186 ↗
73. 10.1016/j.synthmet.2016.06.02110.1016/j.synthmet.2016.06.021 ↗