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

Masakazu Kondo | Zendy; Takeshi Matsushita | Zendy

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

Author(s) -

Masakazu Kondo,

Takeshi Matsushita

Publication year - 2019

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.9b01667

Subject(s) - dipole , work function , pauli exclusion principle , aluminium , adsorption , layer (electronics) , moment (physics) , materials science , charge (physics) , condensed matter physics , chemical physics , atomic physics , optoelectronics , chemistry , nanotechnology , physics , quantum mechanics , metallurgy

Work function changes, or vacuum-level shifts (Δ VLS ), in Al(001) surfaces by the adsorption of thin layers composed of tris(8-hydroxyquinolinato)aluminum (Alq 3 ) and/or LiF are theoretically investigated. First-principles calculations reasonably reproduce experimentally obtained Δ VLS values, enabling us to discuss the underlying mechanism. Dipole moment of Alq 3 and interfacial charge rearrangement (Pauli push-back effect) are the main reasons for Δ VLS at Al(001)-Alq 3 and Al(001)-LiF interfaces, respectively. For a stacked Al(001)-LiF-Alq 3 layer configuration, theory suggests a more complicated picture, which takes charge rearrangement between LiF and Alq 3 layers into account, than a simple sum rule of dipole contributions from the two layers.

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