Vacuum-Level Shift at Al/LiF/Alq3 Interfaces: A First-Principles Study

Work function changes, or vacuum-level shifts (ΔVLS), in Al(001) surfaces by the adsorption of thin layers composed of tris­(8-hydroxyquinolinato)aluminum (Alq3) and/or LiF are theoretically investigated. First-principles calculations reasonably reproduce experimentally obtained ΔVLS values, enablin...

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Bibliographic Details
Published inACS omega Vol. 4; no. 8; pp. 13426 - 13434
Main Authors Kondo, Masakazu, Matsushita, Takeshi
Format Journal Article
LanguageEnglish
Published American Chemical Society 20.08.2019
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Summary:Work function changes, or vacuum-level shifts (ΔVLS), in Al(001) surfaces by the adsorption of thin layers composed of tris­(8-hydroxyquinolinato)aluminum (Alq3) and/or LiF are theoretically investigated. First-principles calculations reasonably reproduce experimentally obtained ΔVLS values, enabling us to discuss the underlying mechanism. Dipole moment of Alq3 and interfacial charge rearrangement (Pauli push-back effect) are the main reasons for ΔVLS at Al(001)–Alq3 and Al(001)–LiF interfaces, respectively. For a stacked Al(001)–LiF–Alq3 layer configuration, theory suggests a more complicated picture, which takes charge rearrangement between LiF and Alq3 layers into account, than a simple sum rule of dipole contributions from the two layers.
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ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.9b01667