Ab initio modeling of excitonic and Charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system

Journal of the American Chemical Society

Volumn 135, Issue 49, 2013, Pages 18252-18255

  Borges, Itamar ^a,b   Aquino, Adélia J A ^a   Köhn, Andreas ^c   Nieman, Reed ^a   Hase, William L ^a   Chen, Lin X ^d,e   Lischka, Hans ^f  

^a TEXAS TECH UNIVERSITY   (United States)

^b MILITARY INSTITUTE OF ENGINEERING   (Brazil)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

^d NORTHWESTERN UNIVERSITY   (United States)

^e ARGONNE NATIONAL LABORATORY   (United States)

^f UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRAIC DIAGRAMMATIC CONSTRUCTIONS; BULK HETEROJUNCTION; CHARGE DELOCALIZATION; CHARGE TRANSFER STATE; INTERNAL CONVERSIONS; PHOTOVOLTAIC PROCESS; QUANTUM-CHEMICAL SIMULATIONS; THIENO[3 ,4-B]THIOPHENE;

CALCULATIONS; CHAINS; CHARGE TRANSFER; HETEROJUNCTIONS; QUANTUM CHEMISTRY;

QUANTUM THEORY;

POLY(THIENO[3,4 BETA]THIOPENE BENZODITHIOPHENE); THIOPHENE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHARGE TRANSFER; ELECTRICAL PARAMETERS; ELECTRICITY; MATHEMATICAL ANALYSIS; MOLECULAR MODEL; SEMICONDUCTOR; SIMULATION;

EID: 84890523187     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja4081925     Document Type: Article

References (31)

1. Thompson, B. C.; Frechet, J. M. J. Angew. Chem., Int. Ed. 2008, 47, 58
2. Bredas, J. L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Acc. Chem. Res. 2009, 42, 1691
3. Baumeier, B.; May, F.; Lennartz, C.; Andrienko, D. J. Mater. Chem. 2012, 22, 10971
4. Kanai, Y.; Grossman, J. C. Nano Lett. 2007, 7, 1967
5. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943
6. Adamo, C.; Jacquemin, D. Chem. Soc. Rev. 2013, 42, 845
7. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540
8. Vydrov, O. A.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 234109
9. Stein, T.; Kronik, L.; Baer, R. J. Am. Chem. Soc. 2009, 131, 2818
10. Lange, A. W.; Herbert, J. M. J. Am. Chem. Soc. 2009, 131, 3913
11. Wu, Q.; Van Voorhis, T. Phys. Rev. A 2005, 72, 024502
12. Yost, S. R.; Wang, L. P.; Van Voorhis, T. J. Phys. Chem. C 2011, 115, 14431
13. Baumeier, B.; Andrienko, D.; Rohlfing, M. J. Chem. Theory Comput. 2012, 8, 2790
14. Christiansen, O.; Koch, H.; Jørgensen, P. Chem. Phys. Lett. 1995, 243, 409
15. Schirmer, J. Phys. Rev. A 1982, 26, 2395
16. Lukes, V.; Aquino, A.; Lischka, H. J. Phys. Chem. A 2005, 109, 10232
17. Lukes, V.; Aquino, A. J. A.; Lischka, H.; Kauffmann, H. F. J. Phys. Chem. B 2007, 111, 7954
18. Panda, A. N.; Plasser, F.; Aquino, A. J. A.; Burghardt, I.; Lischka, H. J. Phys. Chem. A 2013, 117, 2181
19. Hättig, C.; Weigend, F. J. J. Chem. Phys. 2000, 113, 5154
20. Yu, G.; Gao, J.; Hummelen, J. C.; Wudl, F.; Heeger, A. J. Science 1995, 270, 1789
21. Guo, J. C.; Liang, Y. Y.; Szarko, J.; Lee, B.; Son, H. J.; Rolczynski, B. S.; Yu, L. P.; Chen, L. X. J. Phys. Chem. B 2010, 114, 742
22. Szarko, J. M.; Guo, J. C.; Rolczynski, B. S.; Chen, L. X. J. Mater. Chem. 2011, 21, 7849
23. He, F.; Yu, L. P. J. Phys. Chem. Lett. 2011, 2, 3102
24. Sirringhaus, H.; Brown, P. J.; Friend, R. H.; Nielsen, M. M.; Bechgaard, K.; Langeveld-Voss, B. M. W.; Spiering, A. J. H.; Janssen, R. A. J.; Meijer, E. W.; Herwig, P.; de Leeuw, D. M. Nature 1999, 401, 685
25. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
26. Klamt, A.; Jonas, V. J. Chem. Phys. 1996, 105, 9972
27. Lunkenheimer, B.; Köhn, A. J. Chem. Theory Comput. 2013, 9, 977
28. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165
29. Liang, Y. Y.; Wu, Y.; Feng, D. Q.; Tsai, S. T.; Son, H. J.; Li, G.; Yu, L. P. J. Am. Chem. Soc. 2009, 131, 56
30. Hanazaki, I. J. Phys. Chem. 1972, 76, 1982
31. Merrifield, R. E.; Phillips, W. D. J. Am. Chem. Soc. 1958, 80, 2778