期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 10, 页码 4920-4930出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp310855p
关键词
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资金
- U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES)
- Los Alamos Laboratory Directed Research and Development program
- Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]
- Center for Integrated Nanotechnology (CINT)
- Center for Nonlinear Studies (CNLS) at LANL
- National Science Foundation [CHE-1040541]
- Direct For Mathematical & Physical Scien [1040541] Funding Source: National Science Foundation
- Division Of Chemistry [1040541] Funding Source: National Science Foundation
Using ab initio methods we examine the molecular and solid-state electronic properties of a recently synthesized small-molecule donor, p-DTS(PTTh2)(2), which belongs to the dithienosilole-pyridylthiadiazole family of chromophores. In combination with the PC70BM acceptor, p-DTS(PTTh2)(2) can be used to fabricate high-efficiency bulk heterojunction organic solar cells. A precise picture of molecular structure and interchromophore packing is provided via a single-crystal X-ray diffraction study; such details cannot be easily obtained with donor materials based on conjugated polymers. In first-principles approaches we are limited to a single-crystallite scale. At this scale, according to our investigation, the principal properties responsible for the high efficiency are strong low-energy light absorption by individual molecules, large exciton diffusion length, and fast disorder-resistant hole transport along pi-stacks in the crystallite. The calculated exciton diffusion length is substantially larger than the average crystallite size in previously characterized device active layers, and the calculated hole mobility is 2 orders of magnitude higher than the measured device scale mobility, meaning that the power conversion losses on a single crystallite scale are minimal.
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