Work function changes, or vacuum-level shifts (Δ), in Al(001) surfaces by the adsorption of thin layers composed of tris(8-hydroxyquinolinato)aluminum (Alq) and/or LiF are theoretically investigated. First-principles calculations reasonably reproduce experimentally obtained Δ values, enabling us to discuss the underlying mechanism. Dipole moment of Alq and interfacial charge rearrangement (Pauli push-back effect) are the main reasons for Δ at Al(001)-Alq and Al(001)-LiF interfaces, respectively. For a stacked Al(001)-LiF-Alq layer configuration, theory suggests a more complicated picture, which takes charge rearrangement between LiF and Alq layers into account, than a simple sum rule of dipole contributions from the two layers.
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| http://dx.doi.org/10.1021/acsomega.9b01667 | DOI Listing |
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