Electronic structure of C<sub>84</sub>film studied by photoemission measurement and first-principles calculation

Li, Hong-Nian; Yang, Hua; Wang, Xiaoxiong; Ni, Jing-Fu; Wang, Peng; Meng, Lei; Wang, Xiaobo; Ibrahim, Kurash; Huang, Qian; Liu, Ziyang

doi:10.1088/0953-8984/21/26/265502

Cited by 6 publications

(7 citation statements)

References 25 publications

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“…However, the energy intervals between the occupied levels are generally (though not always) reliable. [29][30][31] spectral features between the Fermi level and 5 eV binding energy; the spectral shape is much alike the reported spectra. [7,16] Comparing Fig.…”

Section: Methodssupporting

confidence: 52%

Electronic states and molecular orientation of ITIC film

Du¹,

Lin²,

Chen³

et al. 2018

Chinese Phys. B

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ITIC is the milestone of non-fullerene small molecule acceptors used in organic solar cells. We have studied the electronic states and molecular orientation of ITIC film using photoelectron spectroscopy and X-ray absorption spectroscopy. The negative integer charge transfer energy level is determined to be 4.00±0.05 eV below the vacuum level, and the ionization potential is 5.75±0.10 eV. The molecules predominantly adopt the face-on orientation on inert substrates as long as the surfaces of the substrates are not too rough. These results provide physical understanding of the high performance of ITIC-based solar cells, also afford implications to design more advanced photovoltaic small molecules.

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Section: Methodssupporting

confidence: 52%

Electronic states and molecular orientation of ITIC film

Du¹,

Lin²,

Chen³

et al. 2018

Chinese Phys. B

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“…Fortunately, we found that a simple remedy of multiplying the energy scale of the calculated results by a coefficient can eliminate the disagreement. [21,22] Figure 4(b) shows the comparison of the experimental data with the remedied TDOS whose energy scale has been multiplied by a coefficient of 1.115. After the energy correction, the TDOS coincides with the spectra very well (especially for the 2p-dominated states from the Fermi level to ∼14 eV BE, as indicated by the vertical lines).…”

Section: Resultsmentioning

confidence: 99%

Electronic structure of PCBM

et al. 2012

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We have studied the electronic structure of [6,6]-phenyl-C61-butyric-acid-methyl-ester (PCBM) using synchrotron radiation photoelectron spectroscopy (PES) measurements and first-principles calculations. The PES spectrum of the entire occupied valence band is reported, which exhibits abundant spectral features from the Fermi level to ∼ 24 eV binding energy. All the spectral features are broadened as compared with the cases of C60. The reasons for the broadening are analysed by comparing the experimental data with the calculated energy levels and density of states. Special attention is paid to the analysis of the C60 highest occupied molecular orbital (HOMO)-1 derived states, which can play a crucial role in the bonding at the interfaces of PCBM/polymer blenders or PCBM/electrodes. Besides the well-known energy level splitting of the C60 backbone caused by the lowered symmetry, C 2p states from the side chain mix or hybridize with the molecular orbitals of parent C60. The contribution of the O 2p states can substantially modify the PES spectrum.

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“…[23] Their electronic structures are also similar. [27] We cannot expect to discriminate between them by STM measurements at room temperature.…”

Section: Pit Configurationmentioning

confidence: 99%

Pits and adatoms at the interface of 1-ML C ₈₄ /Ag (111)

Wang¹,

Zhang²,

Li³

et al. 2013

Chinese Phys. B

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We prepare a well-defined C84 monolayer on the surface of Ag (111) and study the geometric structure by scanning tunneling microscopy (STM). The C84 molecules form a nearly close-packed incommensurate R30° lattice. The lattice is long-distance ordered with numerous local disorders. The monolayer exhibits complex bright/dim contrast; the largest height difference between the molecules can be greater than 0.4 nm. Annealing the monolayer at 380 °C can desorb part of the molecules, but more than sixty percent molecules stay on the Ag (111) surface even after the sample has been annealed at 650 °C. Our analyses reveal that the 7-atom pits form beneath many molecules. Some other molecules sit at the 1-atom pits. Ag adatoms (those removed substrate atoms, accompanying the pit formation) play a very important role in this system. The adatoms can either stabilize or destabilize the monolayer, depending on the distribution manner of the adatoms at the interface. The distribution manner is determined by the co-play of the following factors: the dimension of the interstitial regions of the C84 overlayer, the number of the adatoms, and the long-distance migration of part adatoms.

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Electronic structure of C₈₄film studied by photoemission measurement and first-principles calculation

Cited by 6 publications

References 25 publications

Electronic states and molecular orientation of ITIC film

Electronic states and molecular orientation of ITIC film

Electronic structure of PCBM

Pits and adatoms at the interface of 1-ML C ₈₄ /Ag (111)

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Electronic structure of C84film studied by photoemission measurement and first-principles calculation

Cited by 6 publications

References 25 publications

Electronic states and molecular orientation of ITIC film

Electronic states and molecular orientation of ITIC film

Electronic structure of PCBM

Pits and adatoms at the interface of 1-ML C 84 /Ag (111)

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Product

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Electronic structure of C₈₄film studied by photoemission measurement and first-principles calculation

Pits and adatoms at the interface of 1-ML C ₈₄ /Ag (111)