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首页> 外文期刊>Physical Review. B, Condensed Matter >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
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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

机译：分子四极矩对有机薄膜的电离能和电子亲和力的影响：静电势和电子极化能的实验确定

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摘要

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 SiO_2 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 fhe leading term of the electrostatic energy in the film of nonpolar molecules.
机译：有机分子膜的能级对有机半导体的电子性能具有至关重要的影响。近来，静电能的影响被强调为诸如分子取向依赖性和能级的连续调节之类的特殊现象的起源。但是，该机制主要是基于理论研究，尚未得到实验的充分支持。在这项工作中，我们提出了一种仅通过紫外光电子和低能逆光电子能谱获得的实验数据来评估有机膜中静电和电子极化能的程序。我们将其应用于具有三种不同分子取向的SiO_2衬底上的6,13-​​并五苯醌薄膜的能级。所获得的静电能在第一级原理计算和电荷-多极相互作用的静电能等不同水平上与理论结果完全一致。本工作还强调了电荷-永久四极相互作用的重要性，这是非极性分子薄膜中静电能的主要术语。

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  • 来源
    《Physical Review. B, Condensed Matter》 |2018年第24期|245206.1-245206.8|共8页
  • 作者

    Kazuto Yamada; Susumu Yanagisawa; Tomoyuki Koganezawa; Kazuhiko Mase; Naoki Sato; Hiroyuki Yoshida;

  • 作者单位

    Institute for Chemical Research, Kyoto University, Gokasho, Uji, Kyoto 611-0011, Japan;

    Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senharu, Nishihara, Okinawa 903-0213, Japan;

    Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1 Koulo, Sayo, Hyogo 679-5198, Japan;

    Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan,School of High Energy Accelerator Science, SOKENDAI (The Graduate University for Advanced Studies), 1-1 Oho, Tsukuba 305-0801, Japan;

    Institute for Chemical Research, Kyoto University, Gokasho, Uji, Kyoto 611-0011, Japan;

    Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan,Molecular Chiralitv Research Center, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan;

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