Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

Journal of Polymer Science, Part B: Polymer Physics

Volumn 50, Issue 15, 2012, Pages 1071-1089

  Sumpter, Bobby G ^a   Meunier, Vincent ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

computer modeling; conjugated polymers; simulations; solar cells; theory

Indexed keywords

BULK HETEROJUNCTION; COMPUTATIONAL APPROACH; COMPUTER MODELING; DEVICE COMPLEXITY; DEVICE FABRICATIONS; ELECTRON TRANSFER; ELECTRONIC BAND GAPS; FLEXIBLE SUBSTRATE; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOLE TRANSPORTS; INHERENT COMPLEXITY; MANUFACTURING COST; MULTIDIMENSIONAL PROBLEMS; ORGANIC MATERIALS; ORGANIC PHOTOVOLTAICS; PHOTOVOLTAIC DEVICES; POWER CONVERSION EFFICIENCIES; RECENT PROGRESS; SIMULATION APPROACH; SIMULATIONS; SOLAR LIGHT; THEORY; TUNABILITIES;

CONJUGATED POLYMERS; CONVERSION EFFICIENCY; HETEROJUNCTIONS; MOLECULAR ORBITALS; OPEN CIRCUIT VOLTAGE; SOLAR CELLS; SOLUBILITY;

PHOTOVOLTAIC EFFECTS;

EID: 84862541665     PISSN: 08876266     EISSN: 10990488     Source Type: Journal    
DOI: 10.1002/polb.23075     Document Type: Review

References (243)

1. Tang, C. W., Appl. Phys. Lett. 1986, 48, 183.
2. Yu, G.,;, Gao, J.,;, Hummelen, J. C.,;, Wudl, F.,;, Heeger, A. J., Science 1995, 270, 1789.
3. Kroon, R.,;, Lenes, M.,;, Hummelen, J. C.,;, Blom, P. W. M.,;, de Boer, B., Polym. Rev. 2008, 48, 531.
4. Gunes, S.,;, Neugebauer, H.,;, Sariciftci, N. S., Chem. Rev. 2007, 107, 1324.
5. Cheng, Y.-J.,;, Yang, S.-H.,;, Hsu, C.-S., Chem. Rev. 2009, 109, 5869.
6. Roncali, J., Acc. Chem. Res. 2009, 42, 1719.
7. Dennler, G.,;, Scharber, M. C.,;, Brabec, C. J., Adv. Mater. 2009, 21, 1323.
8. Thompson, B. C.,;, Frechet, J. M. J., Angew. Chem. Int. Ed. Engl. 2008, 47, 58.
9. Dennler, G.,;, Scharber, M. C., Adv. Mater. 2009, 21, 1323.
10. Beljonne, D.,;, Cornil, J.,;, Muccioli, L.,;, Zannoni, C.,;, Bredas, J.-L.,;, Castet, F., Chem. Mater. 2011, 23, 591.
11. Risko, C.,;, McGehee, M. D.,;, Bredas, J. L., Chem. Sci. 2011, 2, 1200.
12. Scharber, M. C.,;, Wuhlbacher, D.,;, Koppe, M.,;, Denk, P.,;, Waldauf, C.,;, Heeger, A. J.,;, Brabec, C. J., Adv. Mater. 2006, 18, 789.
13. Radbeh, R.,;, Parbaile, E.,;, Boucle, J.,;, Bin, C. D.,;, Moliton, A.,;, Coudert, V.,;, Rossignol, F.,;, Ratier, B., Nanotechnology 2010, 21, 035201.
14. Kim, H.,;, So, W.,;, Moon, S., Sol. Energy Mater. Sol. Cells 2007, 91, 581.
15. Muller, C.,;, Ferenzi, T.,;, Campoy-Quiles, M.,;, Frost, J. M.,;, Bradley, D. D. C.,;, Smith, P.,;, Stingelin-Stutzmann, N.,;, Nelson, J., Adv. Mater. 2008, 20, 3510.
16. Dang, M. T.,;, Hirsch, L.,;, Wantz, G., Adv. Mater. 2011, 23, 3597.
17. Liang, Y.,;, Xu, Z.,;, Xia, J.,;, Tsai, S.,;, Wu, Y.,;, Li, G.,;, Ray, C.,;, Yu, L., Adv. Mater 2010, 22, E135.
18. Chen, H. Y.,;, Hou, J.,;, Zhang, S.,;, Liang, Y.,;, Yang, G.,;, Yang, Y.,;, Yu, L.,;, Wu, Y.,;, Li, G., Nat. Photon 2009, 3, 649.
19. Chu, T. Y.,;, Lu, J.,;, Beaupré, S.,;, Zhang, Y.,;, Pouliot, J. R.,;, Wakim, S.,;, Zhou, J.,;, Leclerc, M.,;, Li, Z.,;, Ding, J.,;, Tao, Y., J. Am. Chem. Soc. 2011, 133, 4250.
20. Price, S. D.,;, Stuart, A. C.,;, Yang, L.,;, Zhou, H.,;, You, W., J. Am. Chem. Soc. 2011, 133, 4625.
21. Sun, Z.,;, Xiao, K.,;, Keum, J. K.,;, Yu, X.,;, Hong, K.,;, Browning, J.,;, Ivanov, I. N.,;, Chen, J.,;, Alonzo, J.,;, Li, D.,;, Sumpter, B. G.,;, Payzant, E. A.,;, Rouleau, C. M.,;, Geohegan, D. B., Adv. Mater. 2011, 23, 5529.
22. Kim, Y.,;, Cook, S.,;, Tuladhar, S. M.,;, Choulis, S. A.,;, Nelson, J.,;, Durrant, J. R.,;, Bradley, D. D. C.,;, Giles, M.,;, McColloch, I.,;, Ha, C.-S.,;, Ree, M., Nat. Mater. 2006, 5, 197.
23. Mortimer, R. J., Chem. Soc. Rev. 1997, 26, 147.
24. Bundgaard, E.,;, Krebs, F. C., Sol. Energy Mater. Sol. Cells 2007, 91, 954.
25. Theander, M.,;, Inganas, O., J. Phys. Chem. B 1999, 103, 7771.
26. Osaka, I.,;, Saito, M.,;, Mori, H.,;, Koganezawa, T.,;, Takimiya, K., Adv. Mater. 2012, 24, 425.
27. McCullough, R. D., Adv. Mater. 1998, 10, 93.
28. Guo, J.,;, Ohkita, H.,;, Benten, H.,;, Ito, S., J. Am. Chem. Soc. 2009, 131, 16869.
29. Korovyanko, O. J.,;, Osterbacka, R.,;, Jiang, X. M.,;, Vardeny, Z. V.,;, Janssen, R. A., Phys. Rev. B 2001, 64, 235122.
30. Osterbacka, R.,;, An, C. P.,;, Jiang, X. M.,;, Vardeny, Z. V., Science 2000, 287, 839.
31. Jiang, X.,;, Osterbacka, R.,;, Korovyanko, O.,;, An, C. P.,;, Horovitz, B.,;, Janssen, R. A.,;, Vardeny, Z. V., Adv. Funct. Mater. 2002, 12, 587.
32. Guo, J.,;, Ohkita, H.,;, Benten, H.,;, Ito, S., J. Am. Chem. Soc. 2010, 132, 6154.
33. Kohler, A,;, Bassler, H., Mater. Sci. Eng. R 2009, 66, 71.
34. Gao, Y.,;, Martin, P. T.,;, Niles, E. T.,;, Wise, A. J.,;, Thomas, A. K.,;, Grey, J. K., J. Phys. Chem. 2011, 114, 15121.
35. Park, S.,;, Kwon, K.,;, Cho, D.,;, Lee, B.,;, Ree, M.,;, Chang, T., Macromolecules 2003, 36, 4662.
36. Winoto, W.,;, Tan, S. P.,;, Shen, Y.,;, Radosz, M.,;, Hong, K.,;, Mays, J. W., Macromolecules 2009, 42, 7155.
37. Goswami, M.,;, Sumpter, B. G., Phys. Rev. E 2010, 81.
38. Buxton, G. A.,;, Clarke, N., Modell. Simul. Mater. Sci. Eng. 2007, 15, 13.
39. MacKenzie, R. C. I.,;, Kirchartz, T.,;, Dibb, G. F. A.,;, Nelson, J., J. Phys. Chem. C 2011, 115, 9806.
40. Nam, Y. M.,;, Huh, J.,;, Jo, W. H., Sol. Energy Mater. Sol. Cells 2011, 95, 1095.
41. Zhu, X.-Y.,;, Yang, Q.,;, Muntwiler, M., Acc. Chem Res. 2009, 42, 1779.
42. Muntwiler, M.,;, Yang, Q.,;, Tisdale, W. A.,;, Zhu, X.-Y., Phys. Rev. Lett. 2008, 101, 196403.
43. Kawatsu, T.,;, Coropceanu, V.,;, Ye, A.,;, Bredas, J. L., J. Phys. Chem. C 2008, 112, 3429.
44. Kanai, Y.,;, Grossman, J. C., Nano Lett 2007, 7, 1967.
45. Marchiori, C. F. N.,;, Koehler, M., Synth. Met. 2010, 160, 643.
46. McMahon, D. P.,;, Cheung, D. L.,;, Troisi, A., J. Phys. Chem. Lett. 2011, 2, 2737.
47. Adams, D. M.,;, Brus, L.,;, Chidsey, C. E. D.,;, Creager, S.,;, Creutz, C.,;, Kagan, C. R.,;, Kamat, P. V.,;, Lieberman, M.,;, Lindsay, S.,;, Marcus, R. A.,;, Metzger, R. M.,;, Michel-Beyerle, M. E.,;, Miller, J. R.,;, Newton, M. D.,;, Rolison, D. R.,;, Sankey, O.,;, Schanze, K. S.,;, Yardley, J.,;, Zhu, X., J. Phys. Chem. B 2003, 107, 6668.
48. Tada, Y.,;, Geng, Q.,;, Wei, K.,;, Hashimoto, K.,;, Tajima, K., Nat. Mater. 2011, 10, 450.
49. Trukhanov, V. A.,;, Bruevich, V. V.,;, Parachuk, D. Y., Phys. Rev. B 2011, 84, 205318.
50. Benanti, T. L.,;, Venkataraman, D., Photosynth. Res. 2006, 87, 73.
51. Coropceanu, V.,;, Cornil, J.,;, da Silva, D. A.,;, Oliver, Y.,;, Silbey, R.,;, Bredas, J. L., Chem. Rev. 2007, 107, 926.
52. Bredas, J. L.,;, Norton, J. E.,;, Cornil, J.,;, Coropceanu, V., Acc. Chem. Res. 2009, 42, 1691.
53. Grozema, F. C.,;, Siebbeles, L. D. A., Int. Rev. Phys. Chem. 2008, 27, 87.
54. Parr, R.,;, Yang, W., Density Functional Theory of Atoms and Molecules; Oxford Univeristy Press: New York, 1989.
55. Hohenberg, P.,;, Kohn, W., Phys. Rev. 1964, 136, B864.
56. Kohn, W.,;, Sham, L. J., Phys. Rev. A 1965, 140, 1133.
57. Perdew, J. P.,;, Schmidt, K., Jacob's Ladder of Density Functional Approximations for the Exchange-Correlation Energy; AIP: New York, 2001; Vol. 577.
58. Perdew, J. P.,;, Kurth, S. A., Primer in Density Functional Theory; Springer Verlag: Berlin Heidelberg, 2003.
59. Perdew, J. P.,;, Zunger, A., Phys. Rev. B 1981, 23, 5048.
60. Meyer, E. A.,;, Castellano, R. K.,;, Diederich, F., Angew. Chem. Int. Ed. Engl. 2003, 42, 1210.
61. Anbarasu, A.,;, Anand, S.,;, Babu, M. M.,;, Sethumadhavan, R., Int. J. Biol. Macromol. 2007, 41, 251.
62. Jeffery, G. A.,;, Saenger, W., Hydrogen Bonding in Biological Structures; Springer-Verlag: Berlin, 1991.
63. Brunsveld, L.,;, Folmer, B. J. B.,;, Meijer, E. W.,;, Sijbesma, R. P., Chem. Rev. 2001, 101, 4071.
64. Claessens, C. G.,;, Stoddart, J. F., J. Phys. Org. Chem. 1997, 10, 254.
65. Dinadayalane, T. C.,;, Gorb, L.,;, Simeon, T.,;, Dodziuk, H., Int. J. Quantum Chem. 2007, 107, 2204.
66. Vazquez-Mayagoitia, A.,;, Sherill, C. D.,;, Apra, E.,;, Sumpter, B. G., J. Chem. Theory Comput. 2010, 6, 727.
67. Sherrill, C. D.,;, Sumpter, B. G.,;, Sinnokrot, M. O.,;, Marshall, M. S.,;, Hohenstein, E. G.,;, Walker, R. C.,;, Gould, I. R., J. Comput. Chem. 2009, 30, 2187.
68. Raghavachari, K.,;, Trucks, G. W.,;, Pople, J. A.,;, Head-Gordon, M., Chem. Phys. Lett. 1989, 157, 479.
69. Lee, T. J.,;, Scuseria, G. E., Achieving Chemical Accuracy with Coupled-Cluster Theory; in, S.R. Langhoof, (ed), Quantum mechanical electronic structure calculations with chemical accuracy, Kluwer, Dordrecht, The Netherlands, 47, 1995.
70. Rappe, A. K.,;, Bernstein, E. R., J. Phys. Chem. A 2000, 104, 6117.
71. Tsuzuki, S.,;, Luthi, H. P., J. Chem. Phys. 2001, 114, 3949.
72. Johnson, E. R.,;, Wolkow, R. A.,;, DiLabio, G. A., Chem. Phys. Lett. 2004, 394, 334.
73. Kannemann, F. O.,;, Becke, A. D., J. Chem. Theory Comput. 2009, 5, 719.
74. Becke, A. D.,;, Johnson, E. R., J. Chem. Phys. 2005, 122, 154104.
75. Becke, A. D.,;, Johnson, E. R., J. Chem. Phys. 2006, 124, 014104.
76. Angyan, J. G., J. Chem. Phys. 2007, 127, 024108.
77. Becke, A. D.,;, Johnson, E. R., J. Chem. Phys. 2007, 127, 154108.
78. Hesselmann, A., J. Chem. Phys. 2009, 130, 084104.
79. Steinmann, S. N.,;, Corminboeuf, C., J. Chem. Theory Comput. 2010, 6, 1990.
80. Grimme, S., J. Comput. Chem. 2006, 27, 1787.
81. Xu, X.,;, Goddard, W. A., Proc. Natl. Acad. Sci. USA 2004, 101, 2673.
82. Zhao, Y.,;, Schultz, N. E.,;, Truhlar, D. G., J. Chem. Theory Comput. 2006, 2, 364.
83. Zhao, Y.,;, Truhlar, D. G., Theor. Chem. Acc. 2008, 120, 215.
84. Zhao, Y.,;, Truhlar, D. G., Acc. Chem. Res. 2008, 41, 157.
85. Chai, J.,;, Head-Gordon, M., Phys. Chem.Chem. Phys. 2008, 10, 6615.
86. Grimme, S., J. Chem. Phys. 2006, 124, 034108.
87. Schwabe, T.,;, Grimme, S., Chem. Chem. Phys. 2007, 9, 3397.
88. Chai, J.,;, Head-Gordon, M., J. Chem. Phys. 2009, 131, 174105.
89. Zhang, Y.,;, Xu, X.,;, Goddard, W. A., Proc. Natl. Acad. Sci. USA 2009, 106, 4963.
90. Koch, W.,;, Holthausen, M. C., A Chemist's Guide to Density Functional Theory; Wiley-VCH: New York, 2001.
91. Peverati, R.,;, Truhlar, D. G., J. Phys. Chem. Lett. 2012, 3, 117.
92. Johnson, E. R.,;, Mackie, I. D.,;, DiLabio, G. A., J. Phys. Org. Chem. 2009, 22, 1127.
93. Grafenstein, J.,;, Cremer, D., J. Chem. Phys. 2009, 130, 124105.
94. Sherrill, C. D., Computations of Noncovalent Pi Interactions; Wiley: Hoboken, 2009; Vol. 26.
95. Foster, M. E.,;, Sohlberg, K., Phys. Chem. Chem. Phys. 2010, 12, 307.
96. Riley, K. E.,;, Pitonak, M.,;, Jurecka, P.,;, Hobza, P., Chem. Rev. 2010, 110, 5023.
97. von Lilienfeld, A.,;, Tavernelli, I.,;, Rothlisberger, U.,;, Sebastiani, D., Phys. Rev. Lett. 2004, 93, 153004.
98. Wu, Q.,;, Yang, W., J. Chem. Phys. 2002, 116, 515.
99. Grimme, S., J. Comput. Chem. 2004, 25, 1463.
100. Grimme, S.,;, Antony, J.,;, Ehrlich, S.,;, Krieg, H., J. Chem. Phys. 2010, 132, 154104.
101. Langreth, D. C.,;, Dion, M.,;, Rydberg, H.,;, Schroder, E.,;, Hyldgaard, P.,;, Lundqvist, B. I., Int. J. Quantum Chem. 2005, 101, 599.
102. Vydrov, O. A.,;, Van Voorhis, T., Phys. Rev. Lett. 2009, 103, 063004.
103. Elstner, M.,;, Hobza, P.,;, Frauenheim, T.,;, Suhai, S.,;, Kaxiras, E., J. Chem. Phys. 2001, 114, 5149.
104. Becke, A. D.,;, Roussel, M. R., Phys. Rev. A 1989, 39, 3761.
105. Burns, L. A.,;, Vazquez-Mayagoitia, A.,;, Sumpter, B. G.,;, Sherill, C. D., J. Chem. Phys. 2011, 134, 084107.
106. Dobson, J. F.,;, White, A.,;, Rubio, A., Phys. Rev. Lett. 2006, 96, 073201.
107. Gould, T.,;, Gray, E.,;, Dobson, J. F., Phys. Rev. B 2009, 79, 113402.
108. Dion, M.,;, Rydberg, H.,;, Schröder, E.,;, Langreth, D. C.,;, Lundqvist, B. I., Phys. Rev. Lett. 2004, 92, 246401.
109. Langreth, D. C.,;, Lundqvist, B. I.,;, Chakarova-Kack, S. D.,;, Cooper, V. R.,;, Dion, M.,;, Hyldgaard, P.,;, Kelkkanen, A.,;, Kleis, J.,;, Kong, L.,;, Li, S.,;, Moses, P. G.,;, Murray, E.,;, Puzder, A.,;, Rydberg, H.,;, Schröder, E.,;, Thonhauser, T., J. Phys.: Condens. Matter 2009, 21, 084203.
110. Vydrov, O. A.,;, Voorhis, T. V., Phys. Rev. Lett. 103, 103, 063004.
111. Gierschner, J.,;, Cornil, J.,;, Egelhaaf, H.-J., Adv. Mater. 2007, 19, 173.
112. Marx, D.,;, Hutter, J., Modern Methods and Algorithms of Quantum Chemsitry; NIC: Julich, 2000.
113. Hase, W. L.,;, Song, K.,;, Gordon, M. S., Comput. Sci. Eng. 2003, 5, 36.
114. Niklasson, A.,;, Tymczak, C. J.,;, Callacombe, M., Phys. Rev. Lett. 2006, 97, 123001.
115. Dolstsinis, N. L., Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms; NIC: Julich, 2002; Vol. 10.
116. Car, R.,;, Parinello, M., Phys. Rev. Lett. 1985, 55, 2471.
117. Herbert, J. M.,;, Head-Gordon, M., J. Chem. Phys. 2004, 121, 11542.
118. Hayes, R. L.,;, Paddison, S. J.,;, Tuckerman, M. E., J. Phys. Chem. B 2009, 113, 16574.
119. Hwang, J. K.,;, Warshel, A., J. Am. Chem. Soc. 1996, 118, 11745.
120. Benkovic, S. J.,;, Hammes-Schiffer, S., Science 2003, 301, 1196.
121. Frenkel, D.,;, Smit, B., Understanding Molecular SimulationâFrom Algorithms to Applications; Academic Press: New York, 2001.
122. Leach, A. R., Molecular Modeling: Principles and Applications; Prentice Hall: Upper Saddle River, 2001.
123. Schlick, T., Molecular Modeling and Simulation: An Interdisciplinary Guide Interdisciplinary Applied Mathematics: Mathematical Biology; Springer-Verlag: New York, 2000.
124. Allen, M. P.,;, Tildesley, D. J., Computer Simulation of Liquids; Oxford University Press: Oxford, 1989.
125. McCammon, J. A.,;, Harvey, S. C., Dynamics of Proteins and Nucleic Acids; Cambridge University Press: Cambridge, 1987.
126. Rapaport, D. C., The Art of Molecular Dynamics Simulation, 2nd ed.; Cambridge University Press: Cambridge, 2004.
127. Gray, S. K.,;, Noid, D. W.,;, Sumpter, B. G., J. Chem. Phys. 1994, 101, 4062.
128. Allinger, N. L.,;, Burkert, U., Molecular Mechanics; American Chemical Society: Washington, DC, 1982.
129. Rudd, R. E., Int. J. Multiscale Comput. Eng. 2004, 2, 1.
130. Nielsen, S. O.,;, Lopez, C. F.,;, Srinivas, G.,;, Klein, M. L., J. Phys: Condens. Mater. 2004, 16, R481.
131. Lipkowitz, K. B.,;, Cundari, T. R.,;, Faller, R., Coarse-Grain Modeling of Polymers; Wiley: Hoboken, NJ, 2007; Vol. 23.
132. Fredrickson, G. H.,;, Ganesan, V.,;, Drolet, F., Macromolecules 2002, 35, 16.
133. Fredrickson, G. H., Soft Matter 207, 2, 1329.
134. Fredrickson, G. H., The Equilibrium Theory of Inhomogeneous Polymers; Oxford University Press: Oxford, 2006.
135. Hammond, M. R.,;, Sides, S. W.,;, Fredrickson, G. H.,;, Kramer, E. J., Macromolecules 2003, 36, 8712.
136. Bosse, A. W.,;, Sides, S. W.,;, Katsov, K.,;, Garcia-Cervera, C. J.,;, Fredrickson, G. H., J. Polym. Sci. Part B: Polym. Phys. 2006, 18, 2495.
137. Sides, S. W.,;, Fredrickson, G. H., Polymer 2003, 44, 5859.
138. Binder, K., The Monte Carlo Method in Condensed Matter Physics; Springer: New York, 1995.
139. Monte Carlo Methods in Chemical Physics;, Ferguson, D. M.,;, Siepmann, J. I.,;, Truhlar, D. G., Eds.; Wiely: New York, 1999; Vol. 105.
140. Karayiannis, N. C.,;, Giannousaki, A. E.,;, Mavrantzas, V. G.,;, Theodorou, D. N., J. Chem. Phys. 2002, 17, 5465.
141. Karayiannis, N. C.,;, Giannousaki, A. E.,;, Mavrantzas, V. G., J. Chem. Phys. 2003, 118, 2451.
142. Mennucci, B., J. Phys. Chem. Lett. 2010, 1, 1666.
143. Kratzer, P., Monte Carlo and Kinetic Monte Carlo MethodsâA Tutorial; Forschungszentrum Julich: Julich, 2009.
144. Nelson, J.,;, Kwiatkowski, J. J.,;, Kirkpatric, J.,;, Frost, J. M., Acc. Chem. Res. 2009, 42, 1768.
145. Liu, H.,;, Lin, Z.,;, Zhigilei, L. V., J. Phys. Chem. C 2008, 112, 4687.
146. Piana, S.,;, Gale, J. D., J. Cryst. Growth 2006, 294, 46.
147. Karsten, B. P.,;, Bijleveld, J. C.,;, Viani, L.,;, Cornil, J.,;, Gierschner, J.,;, Janssen, R. A. J., J. Mater. Chem. 2009, 19, 5343.
148. Muller, C.,;, Wang, E. G.,;, Andersson, L. M.,;, Tvingstedt, K.,;, Zhou, Y.,;, Andersson, M. R.,;, Inganas, O., Adv. Funct. Mater. 2010, 20, 2124.
149. Karsten, B. P.,;, Viani, L.,;, Gierschner, J.,;, Cornil, J.,;, Janssen, R. A. J., J. Phys. Chem. A 2008, 112, 10764.
150. Yan, L.-T.,;, Maresov, E.,;, Buxton, G. A.,;, Balazs, A. C., Soft Matter 2011, 7, 595.
151. Moeendarbary, E.,;, Ng, T. Y.,;, Zangeneh, M., Int. J. Appl. Mech. 2009, 1, 737.
152. Cahn, J. W.,;, Hilliard, J. E., J. Chem. Phys. 1958, 28, 258.
153. Chen, J. C.,;, Kim, A. S., Adv. Colloid Interface Sci. 2004, 112, 159.
154. Ediger, M. D.,;, Adolf, D. B., Adv. Polym. Sci. 1994, 116, 73.
155. Buxton, G. A.,;, Balazs, A. C., J. Chem. Phys. 2002, 117, 7649.
156. Toulouse, J.,;, Gerber, I. C.,;, Jansen, G.,;, Savin, A.,;, Ángyán, J. G., Phys. Rev. Lett. 2009, 102, 096404.
157. Furche, F.,;, Voorhis, T. V., J. Chem. Phys. 2005, 122, 164106.
158. Marini, A.,;, García-González, P.,;, Rubio, A., Phys. Rev. Lett. 2006, 96, 136404.
159. Furche, F., J. Chem. Phys. 2008, 129, 114105.
160. Harl, J.,;, Kresse, G., Phys. Rev. Lett. 2009, 103, 056401.
161. Lu, D.,;, Li, Y.,;, Rocca, D.,;, Galli, G., Phys. Rev. Lett. 2009, 102, 206411.
162. Nguyen, H.-V.,;, Gironcoli, S. D., Phys. Rev. B 2009, 79, 205114.
163. Onia, G.,;, Reining, L.,;, Rubio, A., Rev. Mod. Phys. 2002, 74, 601.
164. Dalton, L.,;, Benight, S., Polymers 2011, 3, 1325.
165. Chen, D.,;, Nakahara, A.,;, Wei, D. G.,;, Nordlund, D.,;, Russell, T. P., Nano Lett. 2011, 11, 561.
166. Watkins, P. K.,;, Walker, A. N.,;, Bershoor, G. L. B., Nano Lett. 2005, 5, 1814.
167. Chen, L. M.,;, Hong, Z.,;, Li, G.,;, Yang, Y., Adv. Mater. 2009, 21, 1434.
168. Hoppe, H.,;, Sariciftci, N. S., J. Mater. Chem. 2006, 16, 45.
169. Stenzel, O.,;, Koster, L. J. A.,;, Thiedmann, R.,;, Oosterhout, S. D.,;, Janssen, R. A. J.,;, Schmidt, V., Adv. Funct. Mater. 2012, 22, 1236.
170. Nieuwendaal, R. C.,;, Ro, H. W.,;, Germack, D. G.,;, Kline, R. J.,;, Toney, M. F.,;, Chan, C. K.,;, Agrawal, A.,;, Gundlach, D.,;, VanderHart, D. L.,;, Delongchamp, D. M., Adv. Funct. Mater. 2012, 22, 1255.
171. Schilinsky, P.,;, Asawapirom, U.,;, Scherf, U.,;, Biele, M.,;, Brabec, C. J., Chem. Mater. 2005, 17, 2175.
172. Ma, W.,;, Yang, C.,;, Gong, X.,;, Lee, K.,;, Heeger, A. J., Adv. Funct. Mater. 2005, 15, 1617.
173. Padinger, F.,;, Rittberger, R. S.,;, Sariciftci, N. S., Adv. Funct. Mater. 2003, 13, 85.
174. Kim, Y.,;, Choulis, S. A.,;, Nelson, J.,;, Bradley, D. D. C.,;, Cook, S.,;, Durrant, J. R., Appl. Phys. Lett. 2005, 86, 063502.
175. Marsh, R. A.,;, Hodgkiss, J. M.,;, Albert-Seifried, S.,;, Friend, R. H., Nano Lett. 2010, 10, 923.
176. Berson, S.,;, Bettignies, R. D.,;, Bailly, S.,;, Guillerez, S., Adv. Funct. Mater. 2007, 17, 1377.
177. Shahen, S. E.,;, Brabec, C. J.,;, Sariciftci, N. S.,;, Padinger, F.,;, Fromherz, T.,;, Hummelen, J. C., Appl. Phys. Lett. 2001, 78, 841.
178. Rispens, M. T.,;, Meetsma, A.,;, Rittberger, R.,;, Brabec, C. J.,;, Sariciftci, N. S.,;, Hummelen, J. C., Chem. Commun. 2003, 17, 2116.
179. Merlo, J. A.,;, Frisbie, C. D., J. Polym. Sci. Part B: Polym. Phys. 2003, 31, 735.
180. Grancini, G.,;, Polli, D.,;, Fazzi, D.,;, Cabanilas-Gonzalez, J.,;, Cerullo, G.,;, Lanzani, G., J. Phys. Chem. Lett. 2011, 2, 1099.
181. Rispens, M. T.,;, Meetsma, A.,;, Rittberger, R.,;, Brabec, C. J.,;, Sariciftci, N. S.,;, Hummelen, J. C., Chem. Commun. 2003, 2116.
182. Moule, A. J.,;, Bonekamp, J. B.,;, Meerholz, K., J. Appl. Phys. 2006, 100, 094503.
183. Mihailetchi, V. D.,;, Xie, H.,;, Boer, B. D.,;, Popescu, L. M.,;, Hummelen, J. C.,;, Blom, P. W. M., Appl. Phys. Lett. 2006, 89, 012107.
184. Moon, J. S.,;, Lee, J. K.,;, Cho, S.,;, Byun, J.,;, Heeger, A. J., Nano Lett. 2009, 9, 230.
185. Drummy, L. F.,;, Davis, R. J.,;, Moore, D. L.,;, Durstock, M.,;, Vaia, R. A.,;, Hsu, J. W. P., Chem. Mater. 2011, 23, 907.
186. Yang, X.,;, Loos, J.,;, Veenstra, S.,;, Verhees, W. J. H.,;, Wienk, M. M.,;, Kroon, J. M.,;, Michels, M. A. J.,;, Janssen, R. A. J., Nano Lett. 2005, 5, 579.
187. Hung, J.,;, Chien, F.,;, Chen, P.,;, Ho, K.,;, Chu, C., Anal. Chem. 2010, 82, 1669.
188. Bavel, S. V.,;, Sourty, E.,;, With, G. D.,;, Loos, J., Nano Lett. 2008, 9, 507.
189. Erb, T.,;, Zhokhavets, U.,;, Gobsch, G.,;, Raleva, S.,;, Stuhn, B.,;, Schilinsky, P.,;, Waldauf, C.,;, Brabec, C. J., Adv. Funct. Mater. 2005, 15, 1193.
190. Yang, C. Y.,;, Hu, J. G.,;, Heeger, A. J., J. Am. Chem. Soc. 2006, 128, 12007.
191. Collins, B. A.,;, Gann, E.,;, Guignar, L.,;, He, X.,;, McNeill, C. R.,;, Ade, H., J. Phys. Chem. Lett. 2010, 1, 3160.
192. Campbell, K.,;, Gurun, B.,;, Sumpter, B. G.,;, Thio, Y. S.,;, Bucknall, D. G., J. Phys. Chem. B 2011, 23, 8989.
193. Teh, S.-L.,;, Linton, D.,;, Sumpter, B. G.,;, Dadmun, M. D., Macromolecules 2011, 44, 7737.
194. Moule, A. J.,;, Meerholz, K., Adv. Mater. 2008, 20, 240.
195. Brinkmann, M.,;, Rannou, P., Adv. Funct. Mater. 2007, 17, 101.
196. Goh, C.,;, Kline, R. J.,;, McGehee, M. D.,;, Kadnikova, E. N.,;, Frechet, J. M. J., Appl. Phys. Lett. 2005, 86, 122110.
197. Verihac, J.-M.,;, LeBlevennec, G.,;, Djurado, D.,;, Rieutord, F.,;, Chouiki, M.,;, Travers, J.-P.,;, Pron, A., Synth. Met. 2006, 156, 815.
198. Wu, F.-C.,;, Huang, Y.-C.,;, Cheng, H.-L.,;, Chou, W.-Y.,;, Tang, F.-C., J. Phys. Chem. C 2011, 115, 15057.
199. Huang, D. M.,;, Faller, R.,;, Do, K.,;, Moule, A. J., J. Chem. Theory Comput. 2010, 6, 526.
200. Huang, D. M.,;, Moule, A. J.,;, Faller, R., Fluid Phase Equilib. 2011, 302, 21.
201. Do, K.,;, Huang, D. M.,;, Faller, R.,;, Moule, A. J., Phys. Chem. Chem. Phys. 2010, 12, 14735.
202. Lampe, B.,;, Koslowski, T., Phys. Chem. Chem. Phys. 2011, 13, 16247.
203. Ohno, K., Theor. Chim. Acta (Berl.) 1964, 2, 219.
204. Shockley, W.,;, Queisser, H. J., J. Appl. Phys. 1961, 32, 510.
205. Kirchartz, T.,;, Taretto, K.,;, Rau, U., J. Phys. Chem. C 2009, 113, 17958.
206. Lee, C.-K.,;, Pao, C.-W.,;, Chu, C.-W., Energy Environ. Sci. 2011, 4, 4124.
207. Lan, Y.-K.,;, Huang, C.-I., J. Phys. Chem. B 2009, 113, 1455.
208. Cheung, D. L.,;, McMahon, D. P.,;, Troisi, A., J. Phys. Chem. B 2009, 113, 9393.
209. Barford, W.,;, Lidzey, D. G.,;, Makhov, D. V.,;, Meijer, A. J. H., J. Chem. Phys. 2010, 133, 044504.
210. Lan, Y.-K.,;, Hung, C.-I., J. Phys. Chem. B 2008, 112, 14857.
211. Lan, Y.-K.,;, Yang, C. H.,;, Yang, H.-C., Polym. Int. 2010, 59, 16.
212. Wells, N. P.,;, Blank, D. A., Phys. Rev. Lett. 2008, 100, 086403.
213. Cheung, D. L.,;, McMahon, D. P.,;, Troisi, A., J. Am. Chem. Soc. 2009, 131, 11179.
214. Vukmirovic, N.,;, Wang, L.-W., J. Phys. Chem. B 2009, 113, 409.
215. Vukmirovic, N.,;, Wang, L.-W., Nano Lett. 2009, 9, 3996.
216. Kalil, T.,;, Wadia, C., Materials Genome Initiative for Global Competitiveness. 2011. Available at:.
217. Melis, C.,;, Colombo, L.,;, Mattoni, A., J. Phys. Chem. C 2011, 115, 576.
218. Dag, S.,;, Wang, L.-W., J. Phys. Chem. B 2010, 114, 5997.
219. Bernardi, M.,;, Giulianini, M.,;, Grossman, J. C., ACS Nano 2010, 4, 6599.
220. Ham, M.-H.,;, Paulus, G. L. C.,;, Lee, C. Y.,;, Song, C.,;, Kalatar-Zadeh, K.,;, Choi, W.,;, Han, J.-H.,;, Strano, M. S., ACS Nano 2010, 4, 6251.
221. Heimel, G.,;, Salzmann, I.,;, Duhm, S.,;, Koch, N., Chem. Mater. 2011, 23, 359.
222. Marchiori, C. F. N.,;, Koehler, M., Synth. Met. 2010, 160, 643.
223. Zerner, M. C., Reviews in Computational Chemistry, Volume 2, Eds., K. B. Lipkowitz, and, D. B. Boyd, VCH<: New York, 1991; Vol. 2.
224. Pearl, G. M.,;, Zerner, M. C.,;, Broo, A.,;, McKelvey, J., J. Comput. Chem. 1998, 19, 781.
225. Cheung, D. L.,;, Trioisi, A., J. Phys. Chem. C 2010, 114, 20479.
226. Li, Z.,;, Zhang, X.,;, Lu, G., Appl. Phys. Lett. 2011, 98, 083303.
227. Kim, S. H.,;, Misner, M. J.,;, Russell, T. P., Adv. Mater. 2008, 20, 4851.
228. Xu, J.,;, Russell, T. P.,;, Ocko, B. M.,;, Checco, A., Soft Matter 2011, 7, 3915.
229. Meredig, B.,;, Salleo, A.,;, Gee, R., ACS Nano 2009, 3, 2881.
230. Kline, R. J.,;, McGehee, M. D.,;, Toney, M. F., Nat. Mater. 2006, 5, 222.
231. Ong, B. S.,;, Wu, Y.,;, Liu, P.,;, Gardner, S., Adv. Mater. 2005, 17, 1141.
232. Yu, F.,;, Tang, X.,;, Yang, G.,;, Duan, Y.,;, Su, Z., Chem. Phys. Lett. 2011, 506, 255.
233. Li, Y.,;, Lagowski, J. B., Polymer 2011, 52, 484.
234. Marcus, R. A., Rev. Mod. Phys. 1993, 65, 599.
235. Lipton-Duffin, J. A.,;, Miwa, J. A.,;, Kondratenko, M.,;, Cicoira, F.,;, Sumpter, B. G.,;, Meunier, V.,;, Perepichka, D. F.,;, Rosei, F., Proc. Natl. Acad. Sci. USA 2010, 107, 11200.
236. Lipton-Duffin, J. A.,;, Ivasenko, O.,;, Perepichka, D. F.,;, Rosei, F., Small 2009, 5, 592.
237. Alonzo, J.,;, Chen, J.,;, Messman, J.,;, Yu, X.,;, Hong, K.,;, Deng, S.,;, Swader, O.,;, Dadmun, M.,;, Ankner, J. F.,;, Britt, P.,;, Mays, J. W.,;, Malagoli, M.,;, Sumpter, B. G.,;, Bredasa, J.-L.,;, Kilbey, S. M., Chem. Mater. 2011, 23, 4367.
238. Sumpter, B. G.,;, Kumar, P.,;, Mehta, A.,;, Barnes, M. D.,;, Shelton, W. A.,;, Harrison, R. J., J. Phys. Chem. B 2005, 109, 7671.
239. Moliton, A.,;, Nunzi, J.-M., Polym. Int. 2006, 55, 583.
240. Deschler, F.,;, Sio, A. D.,;, Hauff, E. V.,;, Kutka, P.,;, Sauermann, T.,;, Eglehaaf, H.-J.,;, Hauch, J.,;, Como, E. D., Adv. Funct. Mater. 2012.
241. Labastide, J. A.,;, Baghgar, M.,;, Dujovne, I.,;, Yang, Y.,;, Dinsmore, A. D.,;, Sumpter, B. G.,;, Venkataraman, D.,;, Barnes, M. D., J. Phys. Chem. Lett. 2011, 2, 3085.
242. Halls, J. J. M.,;, Friend, R. H., Clean Electricity from Photovoltaics; Imperial College Press: London, 2001.
243. Galli, J.,;, Dunning, T., Discovery in basic energy sciences: The role of computing at the extreme scale. Available at:.