Electronic structure of Alq3 and Liq using soft X-ray spectroscopy and density functional theory calculation,Current Applied Physics

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Electronic structure of Alq3 and Liq using soft X-ray spectroscopy and density functional theory calculation
Current Applied Physics ( IF 2.4 ) Pub Date : 2021-07-06 , DOI: 10.1016/j.cap.2021.06.010
Yoo Kyung Park ₁ , Bo Kyung Ryu ₁ , Juhyeok Kim ₁ , Soryeong Yeo ₁ , Chang Suk Oh ₁ , Sang Wan Cho ₁ , Hyunbok Lee _{2,

3} , Hirohito Ogasawara ₄

Affiliation

The electronic structure of aluminum tris-8-hydroxyquinoline (Alq₃) and 8-hydroquinolatolithium (Liq) was investigated using a combination of X-ray emission spectroscopy (XES), X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), and spectral simulation with density functional theory. The chemical bonding states of Alq₃ and Liq were analyzed using XPS core-level spectra. The band gaps of Alq₃ and Liq were measured by combining the XAS and XES results. Additionally, resonant and non-resonant XES were used to measure the density of states for O sites in the molecules.

中文翻译：

使用软 X 射线光谱和密度泛函理论计算的 Alq ₃和 Liq 的电子结构

使用 X 射线发射光谱 (XES)、X 射线吸收光谱 (XAS)、X 射线光电子能谱的组合研究了三-8-羟基喹啉铝 (Alq ₃ ) 和 8-氢喹啉锂(Liq)的电子结构(XPS) 和密度泛函理论的光谱模拟。使用 XPS 核心级光谱分析了 Alq ₃和 Liq的化学键合状态。Alq ₃和Liq的带隙是通过结合XAS 和XES 结果来测量的。此外，共振和非共振 XES 用于测量分子中 O 位点的状态密度。

更新日期：2021-07-06

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