Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM)
Source abstract
Abstract
High-boiling-point solvent additives, employed during the solution processing of active-layer formulations, impact the efficiency of bulk heterojunction (BHJ) organic solar cells by influencing the morphological/topological features of the multicomponent thin film. Here, we aim at a better understanding of how these additives change the aggregation landscape in the casting solution prior to film deposition via a multiscale computational study of the aggregation phenomena of phenyl-C 61 -butyric-acid methyl ester (PCBM) in various solutions. The energetic landscape of PCBM-solvent/solvent-additive intermolecular interactions is evaluated at the electronic-structure level through symmetry-adapted perturbation theory to determine the nature and strength of noncovalent forces important to aggregation. Molecular dynamics simulations highlight how the choice of solvent and solvent additives control the formation of molecular aggregates. Our results indicate that high-boiling point solvent additives change the effective interactions among the PCBM and casting-solvent molecules and alter equilibrium PCBM aggregate size in solution.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Organic Electronics and Photovoltaics · Quantum Dots Synthesis And Properties · Molecular Junctions and Nanostructures
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States
Department of Chemistry, King Abdulaziz University, Jeddah 21589, Kingdom of Saudi Arabia
Stanford Synchrotron Radiation Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States
Department of Chemistry & Center for Applied Energy Research (CAER), University of Kentucky, Lexington, Kentucky 40506-0055, United States
Solar and Photovoltaics Engineering Research Center, Division of Physical Science and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Kingdom of Saudi Arabia
Funding
King Abdulaziz University of Saudi Arabia · Office of the Vice President for Research, University of Kentucky · Office of Naval Research Global · Deanship of Scientific Research, King Abdulaziz University of Saudi Arabia · Office of Naval Research
References (85)
Show source-provided references
1. 10.1016/S1369-7021(12)70019-610.1016/S1369-7021(12)70019-6 ↗
2. 10.1039/b812502n10.1039/b812502n ↗
3. 10.1557/JMR.2004.025210.1557/JMR.2004.0252 ↗
4. 10.1021/cr300110910.1021/cr3001109 ↗
5. 10.1021/jz201490210.1021/jz2014902 ↗
6. 10.1002/adma.20130362210.1002/adma.201303622 ↗
7. 10.1002/adma.20150339510.1002/adma.201503395 ↗
8. 10.1039/c3ee41915k10.1039/c3ee41915k ↗
9. 10.1063/1.477275910.1063/1.4772759 ↗
10. 10.1002/adma.20130238910.1002/adma.201302389 ↗
11. 10.1021/cm503198710.1021/cm5031987 ↗
12. 10.1021/ja303154g10.1021/ja303154g ↗
13. 10.1002/adma.20120285510.1002/adma.201202855 ↗
14. 10.1002/adma.20110309710.1002/adma.201103097 ↗
15. 10.1021/ja710079w10.1021/ja710079w ↗
16. 10.1016/j.orgel.2013.06.01610.1016/j.orgel.2013.06.016 ↗
17. 10.1016/j.orgel.2012.05.00110.1016/j.orgel.2012.05.001 ↗
18. 10.1002/adma.20090367710.1002/adma.200903677 ↗
19. 10.1016/j.orgel.2015.01.01410.1016/j.orgel.2015.01.014 ↗
20. 10.1021/cr300502610.1021/cr3005026 ↗
21. 10.1021/ar990144m10.1021/ar990144m ↗
22. 10.1002/cphc.20140273410.1002/cphc.201402734 ↗
23. 10.1002/adfm.20130091810.1002/adfm.201300918 ↗
24. 10.1002/adfm.20120219010.1002/adfm.201202190 ↗
25. 10.1002/polb.2315310.1002/polb.23153 ↗
26. 10.1016/j.solmat.2012.01.00510.1016/j.solmat.2012.01.005 ↗
27. 10.1021/j100115a04910.1021/j100115a049 ↗
28. 10.1021/jp506572p10.1021/jp506572p ↗
29. 10.1007/s10953-014-0155-610.1007/s10953-014-0155-6 ↗
30. 10.1039/B614208G10.1039/B614208G ↗
31. 10.1021/ja049458h10.1021/ja049458h ↗
32. 10.1021/jo00108a01210.1021/jo00108a012 ↗
33. 10.1021/cr030666m10.1021/cr030666m ↗
34. 10.1039/C0CP01178A10.1039/C0CP01178A ↗
35. 10.1002/adfm.20120033610.1002/adfm.201200336 ↗
36. 10.1039/c3cc41084f10.1039/c3cc41084f ↗
37. 10.1039/C4TC00502C10.1039/C4TC00502C ↗
38. 10.1021/jp403312g10.1021/jp403312g ↗
39. 10.1039/c2jm16142g10.1039/c2jm16142g ↗
40. 10.1002/macp.20110028410.1002/macp.201100284 ↗
41. 10.1002/adfm.20039000410.1002/adfm.200390004 ↗
42. 10.1021/cr00031a00810.1021/cr00031a008 ↗
43. 10.1063/1.347940010.1063/1.3479400 ↗
44. 10.1002/jcc.2057010.1002/jcc.20570 ↗
45. 10.1063/1.365914210.1063/1.3659142 ↗
46. 10.1002/wcms.9310.1002/wcms.93 ↗
47. 10.1007/s00894-007-0233-410.1007/s00894-007-0233-4 ↗
48. Frisch M. J. · 2009
49. 10.1103/PhysRevB.65.12540410.1103/PhysRevB.65.125404 ↗
50. 10.1016/0010-4655(95)00042-E10.1016/0010-4655(95)00042-E ↗
51. 10.1021/ct700301q10.1021/ct700301q ↗
52. 10.1021/ja962176010.1021/ja9621760 ↗
53. 10.1002/jcc.2056010.1002/jcc.20560 ↗
54. 10.1021/jz501559q10.1021/jz501559q ↗
55. Frenkel D. · 2002
56. 10.1021/jm100112j10.1021/jm100112j ↗
57. 10.1021/ja035095u10.1021/ja035095u ↗
58. 10.1039/c3cp00054k10.1039/c3cp00054k ↗
59. 10.1021/jacs.5b0406610.1021/jacs.5b04066 ↗
60. 10.1007/BF0022747110.1007/BF00227471 ↗
61. 10.1021/jp502419710.1021/jp5024197 ↗
62. 10.1021/ar500272n10.1021/ar500272n ↗
63. 10.1021/jp310818210.1021/jp3108182 ↗
64. 10.1021/acs.jctc.5b0058810.1021/acs.jctc.5b00588 ↗
65. 10.1021/jp501323p10.1021/jp501323p ↗
66. 10.1021/jp907794h10.1021/jp907794h ↗
67. 10.1103/PhysRevE.71.01150210.1103/PhysRevE.71.011502 ↗
68. 10.1021/nn101929f10.1021/nn101929f ↗
69. 10.1038/nphoton.2009.6910.1038/nphoton.2009.69 ↗
70. 10.1002/adma.20090352810.1002/adma.200903528 ↗
71. 10.1021/nn800878c10.1021/nn800878c ↗
72. 10.1117/12.82649010.1117/12.826490 ↗
73. 10.1002/adma.20120090210.1002/adma.201200902 ↗
74. 10.1021/ja208556410.1021/ja2085564 ↗
75. 10.1021/am401199510.1021/am4011995 ↗
76. 10.1063/1.331587210.1063/1.3315872 ↗
77. 10.1021/ja411859m10.1021/ja411859m ↗
78. 10.1002/adma.20040030910.1002/adma.200400309 ↗
79. 10.1039/b305988j10.1039/b305988j ↗
80. 10.1039/c3cc40863a10.1039/c3cc40863a ↗
81. 10.1016/j.solmat.2011.07.03910.1016/j.solmat.2011.07.039 ↗
82. Hu, S.The Impact of Selective Solvents on the Structure and Function Evolution in Solvent Annealed Organic Photovoltaics, Master’s Thesis,The University of Tennessee,http://trace.tennessee.edu/utk_gradthes/2425, 2013.
83. 10.1002/adfm.20100237210.1002/adfm.201002372 ↗
84. 10.1021/am506015r10.1021/am506015r ↗
85. 10.1039/c3cp53271b10.1039/c3cp53271b ↗