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Complete description of ionization energy and electron affinity in organic solids : Determining contributions from electronic polarization, energy band dispersion, and molecular orientation

机译:完整描述有机固体中的电离能和电子亲和力:确定电子极化,能带分散和分子取向的作用

摘要

Ionization energy and electron affinity in organic solids are understood in terms of a single molecule perturbedby solid-state effects such as polarization energy, band dispersion, and molecular orientation as primary factors.However, no work has been done to determine the individual contributions experimentally. In this work, theelectron affinities of thin films of pentacene and perfluoropentacene with different molecular orientations aredetermined to a precision of 0.1 eV using low-energy inverse photoemission spectroscopy. Based on the preciselydetermined electron affinities in the solid state together with the corresponding data of the ionization energiesand other energy parameters, we quantitatively evaluate the contribution of these effects. It turns out that thebandwidth as well as the polarization energy contributes to the ionization energy and electron affinity in the solidstate while the effect of the surface dipole is at most a few eV and does not vary with the molecular orientation.As a result, we conclude that the molecular orientation dependence of the ionization energy and electron affinityof organic solids originates from the orientation-dependent polarization energy in the film.
机译:有机固体中的电离能和电子亲和力理解为受固态效应干扰的单个分子,例如极化能,能带分散和分子取向是主要因素,但是尚未进行实验确定单个贡献。在这项工作中,使用低能逆光发射光谱法将具有不同分子取向的并五苯和全氟并五苯的薄膜的电子亲和力确定为精度为0.1 eV。基于精确确定的固态电子亲和力以及相应的电离能和其他能量参数数据,我们定量评估了这些效应的贡献。事实证明,带宽和极化能有助于固态中的电离能和电子亲和力,而表面偶极子的作用最多为几个eV,并且不随分子取向而变化。有机分子的电离能和电子亲和力的分子取向相关性源自薄膜中取向相关的极化能。

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