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Journal of Chemical Physics / Volume 136 / Issue 6 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 136, 064704 (2012); http://dx.doi.org/10.1063/1.3683253 (8 pages)

Electronic states and the influence of oxygen addition on the optical absorption behaviour of manganese phthalocyanine

R. Friedrich1, T. Hahn1, J. Kortus1, M. Fronk2, F. Haidu2, G. Salvan2, D. R. T. Zahn2, M. Schlesinger3, M. Mehring3, F. Roth4, B. Mahns4, and M. Knupfer4

1Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09596 Freiberg, Germany
2Institute of Physics, Chemnitz University of Technology, D-09107 Chemnitz, Germany
3Institute of Chemistry, Chemnitz University of Technology, D-09107 Chemnitz, Germany
4Institute for Solid State Research, IFW Dresden, D-01171 Dresden, Germany

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(Received 4 November 2011; accepted 23 January 2012; published online 10 February 2012)

The effects of electronic states and air exposure on the spectroscopic properties of manganese phthalocyanine (MnPc) have been examined. The observed features of the Q-band in the absorption spectra can be explained by intrinsic electronic properties of MnPc, i.e., the formation of singly charged molecules by charge transfer excitations. However, the reaction of MnPc with atmospheric molecular oxygen leads to deviations in peak intensities but does not change the fundamental characteristics of the spectra. Nevertheless, the reaction with oxygen changes the spin state from S = 3/2 to S = 1/2. X-ray diffraction measurements also indicate a slow diffusion process of the oxygen into the MnPc crystal. We discuss both influences to explain the behaviour of MnPc in various spectroscopic methods (EELS, ellipsometry, PES). Furthermore, we support the experimental investigations by detailed ab-initio calculations of spectroscopic properties using methods of the density functional theory framework.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. EXPERIMENTAL AND THEORETICAL DETAILS
    1. Ellipsometry
    2. Electron energy-loss spectroscopy
    3. Powder x-ray diffraction
    4. Computational methods
  3. RESULTS AND DISCUSSION
    1. Ellipsometry and EELS
    2. Calculated spectrum of neutral free MnPc
    3. Calculated spectrum of MnPc +
    4. Calculated spectrum of MnPc −
    5. Conclusions
    6. The influence of air exposure
  4. SUMMARY

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KEYWORDS and PACS

Keywords

ab initio calculations, charge exchange, density functional theory, electron energy loss spectra, electronic structure, ellipsometry, infrared spectra, organic semiconductors, ultraviolet spectra, visible spectra, X-ray diffraction

PACS

  • 71.20.Rv

    Polymers and organic compounds

  • 78.40.Me

    Organic compounds and polymers

  • 78.30.Jw

    Organic compounds, polymers

  • 78.40.Fy

    Semiconductors

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3683253

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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