期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 115, 期 36, 页码 E8341-E8348出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1807535115
关键词
solar energy; organic photovoltaic; small molecule acceptor; single crystal; molecular modeling
资金
- Argonne-Northwestern Solar Energy Research Center, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001059]
- Ministerio de Economia y Competitividad [CTQ2015-66897-P]
- US Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design [70NANB14H012]
- National Science Foundation (NSF)
- Soft and Hybrid Nanotechnology Experimental Resource (NSF Electrical, Communications, and Cyber Systems) [1542205]
- US DOE [DE-AC02-06CH11357]
New organic semiconductors are essential for developing inexpensive, high-efficiency, solution-processable polymer solar cells (PSCs). PSC photoactive layers are typically fabricated by film-casting a donor polymer and a fullerene acceptor blend, with ensuing solvent evaporation and phase separation creating discrete conduits for photogenerated holes and electrons. Until recently, n-type fullerene acceptors dominated the PSC literature; however, indacenodithienothiophene (IDTT)-based acceptors have recently enabled remarkable PSC performance metrics, for reasons that are not entirely obvious. We report two isomeric IDTT-based acceptors 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-benz-(5,6)indanone))-5,5,11,11-tetrakis(4-nonylphenyl)-dithieno[2,3-d:2',3'-d']-s-indaceno[1,2-b:5,6-b']di-thiophene (ITN-C9) and 3,9-bis(2-methylene(3-(1,1-dicyanomethylene)-benz(6,7)indanone))-5,5,11,11-tetrakis(4-nonylphenyl)-dithieno[2,3-d:2',3'-d']-s-indaceno[1,2- b: 5,6-b'] dithiophene (ITzN-C9) that shed light on the exceptional IDTT properties vis-a-vis fullerenes. The neat acceptors and blends with fluoropolymer donor poly{[4,8-bis[5-(2-ethylhexyl)-4-fluoro-2-thienyl]benzo[1,2b:4,5-b']dithiophene2,6-diyl]-alt-[2,5-thiophenediyl[5,7-bis(2-ethylhexyl)4,8-dioxo4H,8H-benzo[1,2-c:4,5-c']dithiophene-1,3-diyl]]} (PBDB-TF) are investigated by optical spectroscopy, cyclic voltammetry, thermogravimetric analysis, differential scanning calorimetry, single-crystal X-ray diffraction, photovoltaic response, space-charge-limited current transport, atomic force microscopy, grazing incidence wide-angle X-ray scattering, and density functional theory-level quantum chemical analysis. The data reveal that ITN-C9 and ITzN-C9 organize such that the lowest unoccupied molecular orbital-rich end groups have intermolecular pi-pi distances as close as 3.31(1) angstrom, with electronic coupling integrals as large as 38 meV, and internal reorganization energies as small as 0.133 eV, comparable to or superior to those in fullerenes. ITN-C9 and ITzN-C9 have broad solar-relevant optical absorption, and, when blended with PBDB-TF, afford devices with power conversion efficiencies near 10%. Performance differences between ITN-C9 and ITzN-C9 are understandable in terms of molecular and electronic structure distinctions via the influences on molecular packing and orientation with respect to the electrode.
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