Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?
نویسندگان
چکیده
منابع مشابه
Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies
Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations were done with the commonly used exchange-correlation functional B3LYP followed by a comprehensive analysis of the calculated highest-occupied and lowest-unoccupied Kohn-Sham orbital (HOMO and LUMO) e...
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T. Xiang,1,2 H. G. Luo,2,3 D. H. Lu,4 K. M. Shen,5 and Z. X. Shen4 1Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190, China 2Institute of Theoretical Physics, Chinese Academy of Sciences, P.O. Box 2735, Beijing 100190, China 3Center for Interdisciplinary Studies, Lanzhou University, Lanzhou 730000, China 4Department of Physics, Applied Physics, and Stanford Synchr...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2017
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.7b00681