Singlet fission in pentacene through multi-exciton quantum states

Nature Chemistry

Volumn 2, Issue 8, 2010, Pages 648-652

  Zimmerman, Paul M ^a   Zhang, Zhiyong ^b   Musgrave, Charles B ^c  

^a Stanford University   (United States)

^b STANFORD UNIVERSITY   (United States)

^c UCB 450   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBE; NAPHTHACENE DERIVATIVE; PENTACENE;

ARTICLE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ELECTRONS; NANOTUBES, CARBON; NAPHTHACENES; QUANTUM THEORY;

EID: 77954931476     PISSN: 17554330     EISSN: 17554349     Source Type: Journal    
DOI: 10.1038/nchem.694     Document Type: Article

References (42)

1. Hanna, M. C. & Nozik, A. J. Solar conversion efficiency of photovoltaic and photoelectrolysis cells with carrier multiplication absorber. J. Appl. Phys. 100, 074510 (2006).
2. Jundt, C. et al. Exciton dynamics in pentacene thin films studied by pump-probe spectroscopy. Chem. Phys. Lett. 241, 84-88 (1995).
3. Thorsmolle, V. K. et al. Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors. Phys. Rev. Lett. 102, 017401 (2009).
4. Thorsmolle, V. K. et al. Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: influence of morphology on relaxation processes. Physica B 404, 3127-3130 (2009).
5. Groff, R. P., Avakian, P. & Merrifield, R. E. Coexistance of exciton fission and fusion in tetracene crystals. Phys. Rev. B 1, 815 (1970).
6. Geacintov, N., Pope, M. & Vogel, F. Effect of magnetic field on the fluorescence of tetracene crystals: exciton fission. Phys. Rev. Lett. 22, 593 (1969).
7. Pope, M. & Swenberg, C. E. Electronic Processes in Organic Crystals and Polymers, 2nd edn (Oxford Univ. Press, 1999).
8. Lee, J., Jadhav, P. & Baldo, M. A. High efficiency organic multilayer photodetectors based on singlet exciton fission. Appl. Phys. Lett. 95, 033301 (2009).
9. Marciniak, H. et al. Ultrafast exciton relaxation in microcrystalline pentacene films. Phys. Rev. Lett. 99, 176402 (2007).
10. Marciniak, H., Pugliesi, I., Nickel, B. & Lochbrunner, S. Ultrafast singlet and triplet dynamics in microcrystalline pentacene films. Phys. Rev. B 79, 235318 (2009).
11. Gradinaru, C. C. et al. An unusual pathway of excitation energy deactivation in carotenoids: singlet-to-triplet conversion on an ultrafast timescale in a photosynthetic antenna. Proc. Natl Acad. Sci. USA 98, 2364-2369 (2001).
12. Lanzani, G. et al. Triplet exciton generation and decay in a red polydiacetylene studied by femtosecond spectroscopy. Chem. Phys. Lett. 313, 525-532 (1999).
13. Lanzani, G. et al. Triplet-exciton generation mechanism in a new soluble (red-phase) polydiacetylene. Phys. Rev. Lett. 87, 187402 (2001).
14. Musso, G. F., Comoretto, D., De Melas, F., Cunberti, C. & Dellepiane, G. Excited states of polydiacetylene oligomers. Synth. Met. 102, 1414-1415 (1999).
15. Paci, I. et al. Singlet fission for dye-sensitized solar cells: can a suitable sensitizer be found? J. Am. Chem. Soc. 128, 16546-16553 (2006).
16. Muller, A. M., Avlasevich, Y. S., Schoeller, W. W., Mullen, K. & Bardeen, C. J. Exciton fission in bis(tetracene) molecules with different covalent linker structures. J. Am. Chem. Soc. 129, 14240-14250 (2007).
17. Schulten, K. & Karplus, M. On the origin of a low-lying forbidden transition in polyenes and related molecules. Chem. Phys. Lett. 14, 305-309 (1972).
18. Hosteny, R. P., Dunning, T. H., Gilman, R. R., Pipano, A. & Shavitt, I. Ab initio study of the pi-electron states of trans-butadiene. J. Chem. Phys. 62, 4764-4779 (1975).
19. Gabor, N. M., Zhong, Z., Bosnick, K., Park, J. & McEuen, P. L. Extremely efficient multiple electron-hole pair generation in carbon nanotube photodiodes. Science 325, 1367-1371 (2009).
20. Burgos, J., Pope, M., Swenberg, C. E. & Alfano, R. R. Heterofission in pentacenedoped tetracene single crystals. Phys. Stat. Sol. 83, 249-256 (1977).
21. Heinecke, E., Hartmann, D., Muller, R. & Hese, A. Laser spectroscopy of free pentacene molecules (I): the rotational structure of the vibrationless S1 → S0 transition. J. Chem. Phys. 109, 906-911 (1998).
22. Halasinski, T. M., Hudgins, D. M., Salama, F., Allamandola, L. J. & Bally, T. Electronic absorption spectra of neutral pentacene (C22H14) and its positive and negative ions in Ne, Ar and Kr matrices. J. Phys. Chem. A 104, 7484-7491 (2000).
23. Tiago, M. L., Northrup, J. E. & Louie, S. G. Ab initio calculation of the electronic and optical properties of solid pentacene. Phys. Rev. B 67, 115212 (2003).
24. He, R., Tassi, N. G., Blanchet, G. B. & Pinczuk, A. Fundamental optical recombination in pentacene clusters and ultrathin films. Appl. Phys. Lett. 87, 103107 (2005).
25. Matsika, S. Conical intersections in molecular systems, in Reviews in Computational Chemistry Vol. 23 (eds Lipkowitz, K. B., Cundari, T. R. & Boyd, D. B.) 82 (2007).
26. Yarkony, D. R. Conical intersections: diabolical and often misunderstood. Acc. Chem. Res. 31, 511-518 (1998).
27. Zener, C. Non-adiabatic crossing of energy levels. Proc. R. Soc. Lond. 137, 696-702 (1932).
28. Zener, C. Dissociation of excited diatomic molecules by external perturbations. Proc. R. Soc. Lond. 140, 660-668 (1933).
29. Fink, R. F., Pfister, J., Zhao, H. M. & Engels, B. Assessment of quantum chemical methods and basis sets for excitation energy transfer. Chem. Phys. 346, 275-285 (2008).
30. Amicangelo, J. C. Theoretical study of the benzene excimer using timedependent density functional theory. J. Phys. Chem. A 109, 9174-9182 (2005).
31. Hummer, K. & Ambrosch-Draxl, C. Oligoacene exciton binding energies: their dependence on molecular size. Phys. Rev. B 71, 081202 (2005).
32. Schuster, R., Knupfer, M. & Berger, H. Exciton band structure of pentacene molecular solids: breakdown of the Frenkel exciton model. Phys. Rev. Lett. 98, 037402 (2007).
33. Kobayashi, Y., Nakano, H. & Hirao, K. Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies. Chem. Phys. Lett. 336, 529-535 (2001). (Pubitemid 33628137)
34. Schreiber, M., Silva-Junior, M. R., Sauer, S. P. A. & Thiel, W. Benchmarks for electronically excited states: CASPT2, CC2, CCSD and CC3. J. Chem. Phys. 128, 134110 (2008).
35. Hashimoto, T., Nakano, H. & Hirao, K. Theoretical study of the valence p→p* excited states of polyacenes: benzene and naphthalene. J. Chem. Phys. 104, 6244-6258 (1996).
36. Kawashima, Y., Hashimoto, T., Nakano, H. & Hirao, K. Theoretical study of the valence p→p* excited states of polyacenes: anthracene and napthacene. Theor. Chem. Acc. 102, 49-62 (1999).
37. Pabst, M. & Kohn, A. Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model. J. Chem. Phys. 129, 214101 (2008).
38. Zimmerman, P. M., Toulouse, J., Zhang, Z., Musgrave, C. B. & Umrigar, C. J. Excited states of methylene from quantum Monte Carlo. J. Chem. Phys. 131, 124103 (2009).
39. Dunning, T. H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007-1023 (1989).
40. Schmidt, M. W. et al. General atomic and molecular electronic structure system. J. Comput. Chem. 14, 1347-1363 (1993).
41. Gordon, M. S. & Schmidt, M. W. Advances in electronic structure theory: GAMESS a decade later, in Theory and Applications of Computational Chemistry: the First Forty Years (eds Dykstra, C. E., Frenking, G., Kim, K. S. & Scuseria, G. E) 1167-1189 (Elsevier, 2005).
42. Frisch, M. J. et al. Gaussian 03 (Revision E.01). (See Supplementary Information for full citation.)