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Energy band and vacuum level alignment at a semiconductor-molecule-metal interface
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10.1063/1.2896299
/content/aip/journal/apl/92/10/10.1063/1.2896299
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/10/10.1063/1.2896299
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Figures

Image of FIG. 1.
FIG. 1.

(a) Schematic of the periodic multilayer arrangement. From bottom to top: the H-terminated Si(100) slab; the 8-mer alkyl chain , with its phenyl head linked by an oxygen bridge; the Al(100) slab. The vertical dashed line indicating the top of the valence band (VB) in the Si slab. The energy zero coincides with the energy of the highest occupied level of the free molecule. (, gray, , , and atoms) (b) LDOS, for the relaxed multilayer structure, obtained by projecting the Kohn–Sham eigenvalues over the atoms of the Al and Si slabs, and of the alkyl chain and head, respectively. (c) Profile of the charge density along the -axis [001] direction (top curve), and of the electrostatic potential (bottom curve) in the multilayer.

Image of FIG. 2.
FIG. 2.

Proposed energy band and vacuum level alignment for the Si-molecule-Al multilayer at equilibrium.

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/content/aip/journal/apl/92/10/10.1063/1.2896299
2008-03-12
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Energy band and vacuum level alignment at a semiconductor-molecule-metal interface
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/10/10.1063/1.2896299
10.1063/1.2896299
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