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Ab initio study of Al–Ni bilayers on : Implications to effective work function modulation in gate stacks
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10.1063/1.3033368
/content/aip/journal/jap/105/1/10.1063/1.3033368
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/1/10.1063/1.3033368

Figures

Image of FIG. 1.
FIG. 1.

Metal bilayers on (a) vacuum and (b) : A is underlying metal and B is overlaying metal.

Image of FIG. 2.
FIG. 2.

Slab model of single atomic layer of metal on -quartz: (a) the top view and (b) the front view. Light gray is for metal, gray is for Si, dark gray is for oxygen, and white is for hydrogen.

Image of FIG. 3.
FIG. 3.

The four starting interface configurations: (a) Corner, (b) Center, (c) Middle 1, and (d) Middle 2 interface configurations for the oxygen and silicon interfaces with the metals.

Image of FIG. 4.
FIG. 4.

Relaxed bonding characteristics at the interface for the (a) Center, (b) Corner, (c) Middle 1, and (d) Middle 2 interface configurations for the oxygen and silicon interfaces with Ni. Green balls represent Ni atoms, red balls are O and dark blue are Si.

Image of FIG. 5.
FIG. 5.

Relaxed bonding characteristics at the interface for the (a) Center, (b) Corner, (c) Middle 1, and (d) Middle 2 interface configurations for the oxygen and silicon interfaces with Al. Light blue balls represent Al atoms, red balls are O and dark blue are Si.

Image of FIG. 6.
FIG. 6.

Site projected local densities of states for the oxygen and silicon interfaces of Ni. (a)–(d) correspond to Center, Corner, Middle 1, and Middle 2 of Ni with oxygen interfaces, and (e)–(h) to Center, Corner, Middle 1, and Middle 2 of Ni with silicon interface, respectively.

Image of FIG. 7.
FIG. 7.

Site projected local densities of states for the oxygen and silicon interfaces of Al. (a)–(d) correspond to Center, Corner, Middle 1, and Middle 2 of Al with oxygen interfaces, and (e)–(h) to Center, Corner, Middle 1, and Middle 2 of Al with silicon interface, respectively.

Image of FIG. 8.
FIG. 8.

Average charge densities for the different interface configurations for Ni and Al. Top figures are for oxygen interfaces, and the bottom ones correspond to silicon interfaces.

Image of FIG. 9.
FIG. 9.

Band alignments of Ni on -quartz: (a) oxygen interface and (b) silicon interface. Al atomic layers are inserted at the interface between three atomic layers of Ni and -quartz. The -axes indicate the relative atomic distance measured from the hydrogen termination layers (i.e., the is the -quartz slab, while the corresponds to the metal layers). Filled dots are filled electronic states, while unfilled dots correspond to unfilled electronic states. The overlying metal layer characteristics are indicated by black color, while for the underlying metal layers the color gradually changes from light gray, gray, and dark gray with the number of layers considered. The straight lines denote the Fermi levels of the metal layers and have the same color scheme as the data points.

Image of FIG. 10.
FIG. 10.

Band alignments of Al on -quartz: (a) oxygen interface and (b) silicon interface. Ni atomic layers are inserted at the interface between three atomic layers of Al and -quartz. Symbols are the same as in Fig. 9.

Image of FIG. 11.
FIG. 11.

Magnetic moment variation across the interface in oxygen excess interfaces with Ni.

Image of FIG. 12.
FIG. 12.

Local densities of states for the oxygen and nickel atoms at the interfaces and bulk regions for the spin-polarized calculations.

Tables

Generic image for table
Table I.

Ni and Al on -quartz: (eV) is the formation energy. is the energy difference (eV) between the Fermi energy of the metal and the valence band of -quartz, the VBO.

Generic image for table
Table II.

Bond lengths for the oxygen and silicon interfaces of Ni and Al on -quartz.

Generic image for table
Table III.

Typical bond lengths in stable Ni and Al oxides. The values were obtained from ab initio calculations using the local density approximation and the projector augmented wave method as implemented in VASP.

Generic image for table
Table IV.

Formation energies and values for spin-polarized calculations.

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/content/aip/journal/jap/105/1/10.1063/1.3033368
2009-01-12
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study of Al–Ni bilayers on SiO2: Implications to effective work function modulation in gate stacks
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/1/10.1063/1.3033368
10.1063/1.3033368
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