期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 16, 页码 2173-2177出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz300744r
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资金
- EFRC:CST, Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001091]
- NSF of the Texas Materials Institute at The University of Texas at Austin [DMR-0923096]
- U.S. Department of Energy [DE-FG02-06ER46286]
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with ultraviolet photoemission spectroscopy (UPS) and time-of-light secondary ion mass spectrometry (TOF-SIMS) to investigate the interface dipole, energy level alignment, and structural properties at the interface between CuPc and C-60. DFT finds a sizable interface dipole for the face on orientation, in quantitative agreement with the UPS measurement, and rules out charge transfer as the origin of the interface dipole. Using TOF-SIMS, we show that the interfacial morphology for the bilayer CuPc/C-60 film is characterized by molecular intermixing, containing both the face-on and the edge-on orientation. The complementary experimental and theoretical results provide both insight into the origin of the interface dipole and direct evidence for the effect of interfacial morphology on the interface dipole.
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