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Intrinsic defects and electronic conductivity of TaON: First-principles insights
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) (a) The calculated chemical potential range of O and N that stabilizes TaON, (b) the formation energy change as a function of the chemical potential points A, B, C and D as shown in (a) for neutral defects.

Image of FIG. 2.
FIG. 2.

(Color online) The change of the defect formation energy as a function of the Fermi energy at the chemical potential points A (left), C (center), and D (right). The slope of the change shows the charge state q, and only the most stable charge state is plotted for certain Fermi energy. The turning points show the transition energy levels at which the charge states change.

Image of FIG. 3.
FIG. 3.

(Color online) The plot of the TaON crystal structure (a), the charge density isosurface (in green, with the density of 3 × 10−6 electron per Å3) of the single-particle ON (b) and VO (c) defect states. Thecircles in oliver, red, and steelblue show the Ta, O, and N atoms, respectively, and the dashed circles show the defect sites.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intrinsic defects and electronic conductivity of TaON: First-principles insights