Impact of the molecular quadrupole moment on ionization energy and electron affinity of organic thin films: Experimental determination of electrostatic potential and electronic polarization energies

Kazuto Yamada, Susumu Yanagisawa, Tomoyuki Koganezawa, Kazuhiko Mase, Naoki Sato, and Hiroyuki Yoshida
Phys. Rev. B 97, 245206 – Published 20 June 2018
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Abstract

Energy levels of organic molecular films exert paramount influence on the electronic properties of organic semiconductors. Recently the effect of electrostatic energy was highlighted as an origin of such peculiar phenomena as the molecular-orientation dependence and continuous tuning of energy levels. However, the mechanism has been discussed mostly based on theoretical work and has not been adequately supported by experiments. In this work, we propose a procedure to evaluate the electrostatic and electronic polarization energies in organic films solely from the experimental data obtained by ultraviolet photoelectron and low-energy inverse photoelectron spectroscopies. We apply it to the energy levels of thin films of 6,13-pentacenequinone on SiO2 substrates with three different molecular orientations. The obtained electrostatic energies are fully consistent with the theoretical results at different levels such as the first-principles calculations and the electrostatic energy of charge-multipole interactions. The present work also underlines the importance of the charge-permanent quadrupole interaction which is the leading term of the electrostatic energy in the film of nonpolar molecules.

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  • Received 8 March 2018

DOI:https://doi.org/10.1103/PhysRevB.97.245206

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Kazuto Yamada1,*, Susumu Yanagisawa2, Tomoyuki Koganezawa3, Kazuhiko Mase4,5, Naoki Sato1, and Hiroyuki Yoshida6,7,†

  • 1Institute for Chemical Research, Kyoto University, Gokasho, Uji, Kyoto 611-0011, Japan
  • 2Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213, Japan
  • 3Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan
  • 4Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan
  • 5School of High Energy Accelerator Science, SOKENDAI (The Graduate University for Advanced Studies), 1-1 Oho, Tsukuba 305-0801, Japan
  • 6Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan
  • 7Molecular Chirality Research Center, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan

  • *Present address: Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan.
  • hyoshida@chiba-u.jp

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Issue

Vol. 97, Iss. 24 — 15 June 2018

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