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

• Published in: Current applied physics Vol. 30; no. C; pp. 91 - 95
• Main Authors: Park, Yoo Kyung, Ryu, Bo Kyung, Kim, Juhyeok, Yeo, Soryeong, Oh, Chang Suk, Cho, Sang Wan, Lee, Hyunbok, Ogasawara, Hirohito
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.10.2021; Elsevier; 한국물리학회
• Subjects: Alq3; DFT; Liq; XAS; XES; XPS; 물리학; Alq3; XPS; DFT; XAS; Liq; XES
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2021.06.010

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. [Display omitted] •Electronic structure of Alq3 and Liq thin films were studied using XES, XAS, and XPS.•The band gaps of Alq3 and Liq were determined by the O K-edge derivative from XAS and XES.•Resonant and non-resonant XES were used to measure the density of states for O sites in both molecules.