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Comparison of density functionals for nitrogen impurities in ZnO
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Image of FIG. 1.
FIG. 1.

Formation energy of N impurities in ZnO calculated using the PBE functional as function of the oxygen chemical potential.

Image of FIG. 2.
FIG. 2.

Orbital-projected density of states of a neutral N impurity in ZnO, calculated in the ZnON supercell (left column) and in the ZnON supercell (right column). Vertical dashed and solid lines indicate the band gap of the host material and the Fermi level ɛ of the system, respectively. The energy is expressed with respect to the corresponding vacuum level in each method. The charge densities of the N impurity in the 4 × 4 × 3 supercell (ZnON) are presented using the M-1 (PBE) and the M-6 (+U) methods. The green and white isosurfaces represent the charges of occupied and unoccupied states at 0.3, respectively. The charge of occupied states is integrated from to ɛ and the charge of unoccupied states is integrated from ɛ to . The arrows show the -direction of the cell.

Image of FIG. 3.
FIG. 3.

Orbital-projected density of states of the neutral N impurity calculated in the ZnO (ZnON) supercell using hybrid density functionals.

Image of FIG. 4.
FIG. 4.

ɛ(+ /0) and ɛ(0/ −) charge transfer levels of the N impurity in ZnO. The band edges are given with respect to the vacuum level in (a), and are taken directly from the (generalised) Kohn-Sham levels in (b).


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Table I.

Details of the employed methods. is the lattice constant optimized with the PBE functional.

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Table II.

Crystal properties (unit cell volume V, band gap , and dielectric constant ɛ) of ZnO, formation energy of the neutral N impurity, and charge ɛ(0/ −) level using various methods. The formation energy is calculated under oxygen-rich conditions, as described in the text. The details of the methods are found in Table I . The last row contains experimental data; n.a. stands for “not available.”

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Table III.

The properties of the N impurity in ZnO, ZnO, and ZnO supercells.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparison of density functionals for nitrogen impurities in ZnO