1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Effect of oxygen vacancies on electronic structures and field emission properties of TiO2 nanotubes: A density-functional theory investigation
Rent:
Rent this article for
USD
10.1063/1.4813546
/content/aip/journal/apl/103/2/10.1063/1.4813546
http://aip.metastore.ingenta.com/content/aip/journal/apl/103/2/10.1063/1.4813546

Figures

Image of FIG. 1.
FIG. 1.

Top and side views of atomic configurations of (a) the perfect and(b)–(h) TiO NTs with after optimization. Numbers 1–7 marked in (a) indicate different sites, corresponding to the original configurations before optimization (b)–(h). The arrow perpendicular to the tip of TiO NT denotes an external .

Image of FIG. 2.
FIG. 2.

The orbital energy levels relative to the LUMO calculated by GGA and B3LYP functional methods, respectively.

Image of FIG. 3.
FIG. 3.

HOMO and LUMO orbital distributions and Spin-DOS for (a)perfect TiO NTs, (b) and (c) TiO NTs with and . The insets in (b) and (c) shows the HOMO-1 of TiO NT with and the orbital levels near for system with , respectively. The gold and blue shades correspond to the deep and shallow states introduced between the gap of VBM and CBM. The zero level at the top of the valence band and the vertical dashed line indicates . The slight occupation above is due to Gaussian smearing of the Spin-DOS over 0.05-eV width.

Image of FIG. 4.
FIG. 4.

The IP and locations of perfect and defective TiO NTs under  = 0, 0.01, and 0.02 V/Å, respectively.

Image of FIG. 5.
FIG. 5.

Side views of the HOMO and LOMO orbital distributions for TiO NT with under external fields with 0, 0.01, and 0.02 V/Å.

Tables

Generic image for table
Table I.

Calculated values for various types of ’s and for perfect and defective TiO NTs. Models (a)–(h) are plotted in Figs. 1(a)–1(h) , respectively.

Loading

Article metrics loading...

/content/aip/journal/apl/103/2/10.1063/1.4813546
2013-07-11
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of oxygen vacancies on electronic structures and field emission properties of TiO2 nanotubes: A density-functional theory investigation
http://aip.metastore.ingenta.com/content/aip/journal/apl/103/2/10.1063/1.4813546
10.1063/1.4813546
SEARCH_EXPAND_ITEM