Characterization of polymer-fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations

Fluid Phase Equilibria

Volumn 302, Issue 1-2, 2011, Pages 21-25

  Huang, David M ^a   Moule, Adam J ^a   Faller, Roland ^a  

^a University of California Davis   (United States)

Author keywords

Coarse grained modeling; Morphology; Polymer structure; Solar cells

Indexed keywords

BICONTINUOUS; BULK HETEROJUNCTION; COARSE-GRAINED; COARSE-GRAINED MODELING; ELECTRON ACCEPTOR; ELECTRON DONORS; FULLERENE C; FULLERENE DERIVATIVE; LOCAL STRUCTURE; MOLECULAR SIMULATIONS; ORGANIC PHOTOVOLTAIC DEVICES; ORGANIC PHOTOVOLTAICS; PERCOLATING NETWORKS; PHOTOACTIVE LAYERS; PHOTOVOLTAICS; POLY-3-HEXYLTHIOPHENE; POLYMER SOLAR CELLS; POLYMER STRUCTURE; POLYMER-BASED SOLAR CELLS; POLYMER-FULLERENE; SILICON-BASED; SIMULATION MODEL;

COMPUTER SIMULATION; CONDUCTING POLYMERS; FULLERENES; HETEROJUNCTIONS; MIXTURES; MORPHOLOGY; ORGANIC CONDUCTORS; PHOTOVOLTAIC EFFECTS; SOLAR CELLS;

SOLAR POWER GENERATION;

EID: 79952251336     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2010.07.025     Document Type: Article

References (32)

1. Halls J.J.M., Walsh C., Greenham N.C., Marseglia E.A., Friend R.H., Moratti S.C., Holmes A.B. Efficient photodiodes from interpenetrating polymer networks. Nature 1995, 376(6540):498-500.
2. Yu G., Gao J., Hummelen J.C., Wudl F., Heeger A.J. Polymer photovoltaic cells - enhanced efficiencies via a network of internal donor-acceptor heterojunctions. Science 1995, 270(5243):1789-1791.
3. Coakley K.M., McGehee M.D. Conjugated polymer photovoltaic cells. Chem. Mater. 2004, 16(23):4533-4542.
4. Hoppe H., Niggemann M., Winder C., Kraut J., Hiesgen R., Hinsch A., Meissner D., Sariciftci N.S. Nanoscale morphology of conjugated polymer/fullerene-based bulk-heterojunction solar cells. Adv. Funct. Mater. 2004, 14(10):1005-1011.
5. van Duren J.K.J., Yang N.X., Loos J., Bulle-Lieuwma C.W.T., Sieval A.B., Hummelen J.C., Janssen R.A.J. Relating the morphology of poly(p-phenylene vinylene)/methanofullerene blends to solar-cell performance. Adv. Funct. Mater. 2004, 14(5):425-434.
6. Giridharagopal R., Ginger D.S. Characterizing morphology in bulk heterojunction organic photovoltaic systems. J. Phys. Chem. Lett. 2010, 1(7):1160-1169.
7. Li G., Shrotriya V., Huang J., Yao Y., Moriarty T., Emery K., Yang Y. High-efficiency solution processable polymer photovoltaic cells by self-organization of polymer blends. Nat. Mater. 2005, 4(11):864-868.
8. Reyes-Reyes M., Kim K., Carroll D.L. High-efficiency photovoltaic devices based on annealed poly(3-hexylthiophene) and 1-(3-methoxycarbonyl)-propyl-1-phenyl-(6,6)C-61 blends. Appl. Phys. Lett. 2005, 87(8):083506.
9. Yang X.N., Loos J., Veenstra S.C., Verhees W.J.H., Wienk M.M., Kroon J.M., Michels M.A.J., Janssen R.A.J. Nanoscale morphology of high-performance polymer solar cells. Nano Lett. 2005, 5(4):579-583.
10. Erb T., Zhokhavets U., Gobsch G., Raleva S., Stuhn B., Schilinsky P., Waldauf C., Brabec C.J. Correlation between structural and optical properties of composite polymer/fullerene films for organic solar cells. Adv. Funct. Mater. 2005, 15(7):1193-1196.
11. Kline R.J., McGehee M.D., Kadnikova E.N., Liu J.S., Frechet J.M.J., Toney M.F. Dependence of regioregular poly(3-hexylthiophene) film morphology and field-effect mobility on molecular weight. Macromolecules 2005, 38(8):3312-3319.
12. Yang C.Y., Hu J.G., Heeger A.J. Molecular structure and dynamics at the interfaces within bulk heterojunction materials for solar cells. J. Am. Chem. Soc. 2006, 128(36):12007-12013.
13. Department of Energy, Basic Research Needs for Solar Energy Utilization, Tech. Rep. (2005).
14. Müller C., Ferenczi T.A.M., Campoy-Quiles M., Frost J.M., Bradley D.D.C., Smith P., Stingelin-Stutzmann N., Nelson J. Binary organic photovoltaic blends: a simple rationale for optimum compositions. Adv. Mater. 2008, 20(18):3510-3515.
15. Kim J.Y., Frisbie C.D. Correlation of phase behavior and charge transport in conjugated polymer/fullerene blends. J. Phys. Chem. C 2008, 112(45):17726-17736.
16. Izvekov S., Voth G.A. A multiscale coarse-graining method for biomolecular systems. J. Phys. Chem. B 2005, 109(7):2469-2473.
17. Reith D., Pütz M., Müller-Plathe F. Deriving effective meso-scale coarse graining potentials from atomistic simulations. J. Comput. Chem. 2003, 24(13):1624-1636.
18. Meyer H., Biermann O., Faller R., Reith D., Müller-Plathe F. Coarse graining of nonbonded interparticle potentials using automatic simplex optimization to fit structural properties. J. Chem. Phys. 2000, 113(15):6264-6275.
19. Cheung D., McMahon D., Troisi A. Computational study of the structure and charge-transfer parameters in low-molecular-mass P3HT. J. Phys. Chem. B 2009, 113(28):9393-9401.
20. Cheung D., McMahon D., Troisi A. A realistic description of the charge carrier wave function in microcrystalline polymer semiconductors. J. Am. Chem. Soc. 2009, 131(31):11179-11186.
21. Huang D.M., Faller R., Do K., Moule A.J. Coarse-grained computer simulations of polymer/fullerene bulk heterojunctions for organic photovoltaic applications. J. Chem. Theor. Comp. 2010, 6(2):527-537.
22. Moreno M., Casalegno M., Raos G., Meille S., Po R. Molecular modeling of crystalline alkylthiophene oligomers and polymers. J. Phys. Chem. B 2010, 114(4):1591-1602.
23. Marcon V., Raos G. Free energies of molecular crystal surfaces by computer simulation: application to tetrathiophene. J. Am. Chem. Soc. 2006, 128(5):1408-1409.
24. Girifalco L.A. Molecular properties of fullerene in the gas and solid phases. J. Phys. Chem. 1992, 96(2):858-861.
25. Sun Q., Faller R. Crossover from unentangled to entangled dynamics in a systematically coarse-grained polystyrene melt. Macromolecules 2006, 39(2):812-820.
26. Sun Q., Faller R. Phase separation in polyisoprene/polystyrene blends by a systematically coarse-grained model. J. Chem. Phys. 2007, 126(14):144908.
27. Sun Q., Faller R. Systematic coarse-graining of a polymer blend: polyisoprene and polystyrene. J. Chem. Theor. Comp. 2006, 2(3):607-615.
28. Faller R. Coarse-grain modeling of polymers. Reviews in Computational Chemistry 2007, vol. 23:233-262. Wiley-VCH, Hoboken, New Jersey, (Chapter 4).
29. Sun Q., Ghosh J., Faller R. State point dependence and transferability of potentials in systematic structural coarse-graining. Coarse-Graining of Condensed Phase and Biomolecular Systems 2008, 69-82. Chapman and Hall/CRC Press/Taylor and Francis Group, (Chapter 6). G. Voth (Ed.).
30. Plimpton S.J. Fast parallel algorithms for short-range molecular dynamic. J. Comp. Phys. 1995, 117(1):1-9.
31. Doi M., Edwards S.F. The Theory of Polymer Dynamics, Vol. 73 of International Series of Monographs on Physics 1986, Clarendon Press, Oxford.
32. Theodorou D.N., Suter U.W. Shape of unperturbed linear polymers: polypropylene. Macromolecules 1985, 18(6):1206-1214.