Role of semiconducting and metallic tubes in P3HT/carbon-nanotube photovoltaic heterojunctions: Density functional theory calculations

Nano Letters

Volumn 8, Issue 3, 2008, Pages 908-912

  Kanai, Yosuke ^a   Grossman, Jeffrey C ^a  

^a University of California   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A DENSITIES; BUILT IN POTENTIALS; CHARGE REDISTRIBUTIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; METALLIC CARBON NANOTUBES; METALLIC TUBES; POLY-3-HEXYLTHIOPHENE;

CARBON NANOTUBES; HETEROJUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 57349175661     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl0732777     Document Type: Article

References (28)

1. Huynh, W.; Dittmer, J. J.; Alivisatos, A. P. Science 2002, 295, 2425.
2. Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C. Adv. Funct. Mater. 2001, 11, 15.
3. Coakley, K. M.; Liu, Y.; Chiatzun, G.; McGehee, M. D MRS Bull. 2005, 30, 37.
4. Forrest, S. R. MRS Bull. 2005, 30, 28.
5. Gledhill, S. E.; Scott, B.; Gregg, B. A. J. Mater. Res. 2005, 20, 3167.
6. Ma, W.; Yang, C.; Gong, X.; Lee, K.; Heeger, A. J. Adv. Funct. Mater. 2005, 15, 1617.
7. Coakley, K. M.; McGehee, M. D. Chem. Mater. 2004, 16, 4533.
8. Padinger, F.; Rittberger, R. S.; Sariciftci, N. S. Adv. Funct. Mater. 2003, 13, 85.
9. Sariciftci, N. S.; Smilowitz, L.; Heeger, A. J.; Wudl, F. Science 1992, 258, 1474.
10. Kanai, Y.; Grossman, J. C. Nano. Lett. 2007, 7, 1967.
11. For a recent review, see, e.g., Hoppe, H.; Sariciftci, N. A. J. Mater. Chem 2006, 16, 45.
12. Kymakis, E.; Alexandrou, I.; Amaratunga, G. A. J. J. Appl. Phys. 2003, 93, 1764.
13. (a) Durrant, J. R.; Haque, S. A.; Palomares, E Chem. Commun. 2006, 3279.
14. (b) Asbury, J. B.; Hao, E; Wang, Y.; Ghosh, H. N.; Lian, T. J. Phys. Chem. B 2001, 105, 4545.
15. (c) Grätzel, M. Inorg. Chem. 2005, 44, 6841.
16. Kymakis, E.; Amaratunga, G. A. J. Rev. Adv. Mater. Sci. 2005, 10, 300.
17. Kymakis, E.; Koudoumas, E.; Franghiadakis, I.; Amaratunga, G. A. J. J. Phys. D: Appl. Phys. 2006, 39, 1058.
18. Geng, J.; Zeng, T. J. Am. Chem. Soc. 2006, 128, 16827.
19. Kymakis, E. ; Amaratunga A. J. In Organic Photovoltaics; Sun, S-S., Sariciftci N. S. , Eds.; CRC Press: Boca Raton, FL, 2005.
20. Ago, H.; Petrisch, L; Shaffer, M. S. P.; Windle, A. H.; Friend, R. H. Adv. Mater. 1999, 11, 1281.
21. Kymakis, E.; Amaratunga, G. A. J. Appl. Phys. Lett. 2002, 80, 112.
22. Kymakis, E.; Alexandrou, I.; Amaratunga, G. A. J. Synth. Met. 2002, 127, 59.
23. Kymakis, E.; Amaratunga, G. A. J. Sol Energy Mater. Sol. Cells 2003, 80, 465.
24. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
26. Each thiophene unit is stretched by 0.02 Ã compared to the isolated equilibrium P3HT geometry. This negligibly affects the P3HT electronic structure, for example, reducing the KS-DFT gap by only <0.05 eV.
27. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
28. For a concise discussion of the difference, see, e.g., Cahen, D.; Kahn, A Adv. Mater. 2003, 15, 271.