Electronic structure of copper phthalocyanine fromG0W0calculations
نویسندگان
چکیده
منابع مشابه
Transport properties of copper phthalocyanine based organic electronic devices
As a particular class of planar aromatic compounds, metal phthalocyanines are considered for numerous applications since they show a variety of interesting physical and chemical properties. In particular, the semiconducting copper phthalocyanine (CuPc), is employed in several optoelectronic devices such as organic light-emitting diodes or organic photovoltaic cells. The ambipolar charge carrier...
متن کاملElectronic structure of copper phthalocyanine: a comparative density functional theory study.
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc) using several different (semi)local and hybrid functionals and compare the results to experimental photoemission data. We show that semilocal functionals fail qualitatively for CuPc primarily because of underbinding of localized orbitals due to self-interaction errors. We discuss ...
متن کاملAb initio electronic structure and correlations in pristine and potassium-doped molecular crystals of copper phthalocyanine
Gianluca Giovannetti,1,2 Geert Brocks,2 and Jeroen van den Brink1,3 1Institute Lorentz for Theoretical Physics, Leiden University, P.O. Box 9506, 2300 RA Leiden, The Netherlands 2Faculty of Science and Technology and MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands 3Institute for Molecules and Materials, Radboud Universiteit Nijmegen, P.O....
متن کاملElectronic structure near the Fermi level of the organic semiconductor copper phthalocyanine
The electronic structure of thin films of the prototypical organic semiconductor copper phthalocyanine (CuPc) has been measured using resonant soft X-ray emission spectroscopy. We report the observation of two discrete states near EF. This differs from published photoemission results, but is in excellent agreement with density functional calculations. The implications of this result for the use...
متن کاملSoft x-ray spectroscopy study of the element and orbital contributions to the electronic structure of copper hexadecafluoro-phthalocyanine
The electronic structure of copper hexadecafluorophthalocyanine F16CuPc has been measured using soft x-ray emission spectroscopy and x-ray absorption spectroscopy at the C, N, and F K edges. Our elementand orbital-specific measurements confirm that substitution of hydrogen for fluorine leads to profound changes in the electronic environment of the carbon atoms in contrast to that of the nitroge...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2011
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.84.195143