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Crystal structure of bulk pristine BiNbO4; Bi, Nb, and O atoms are represented by purple, light green, and red spheres, respectively.
Total and partial density of states (DOS) of pure BiNbO4. The Fermi level is set to 0 eV.
The calculated DOS for (a) S, (b) N, (c) C doped BiNbO4 compared with the pure BiNbO4; the DOSs for doped BiTaO4 are shifted so that the peaks of the O 2s states (at the farthest site from the dopant) are aligned with each other. Pure and doped TDOS are represented by black and red curves; the vertical lines indicate the Fermi levels.
Local atomic structure of (a) pristine and (b) (N-N) co-doped BiNbO4. In (a) the distance between O1 and O2 is 2.99 Å, and in (b) the N-N bond length is 1.40 Å. Bi, Nb, O, and N atoms are represented by violet, light cyan, red, and blue spheres, respectively.
The total and partial DOS of (a) (N-N), (b) (C-S), (c) (N-S), and (d) (N-C) co-doped BiNbO4 which is compared with the pure system. Pure and doped TDOS are represented by black and red plots. The vertical dashed lines represent the Fermi levels of each system.
Optical absorption plots for C, S, (N-N), and (C-S) doped BiNbO4 which is compared with pure BiNbO4.
The formation energies (Ef), relative binding energies (Eb), and band gaps (Eg) of different doped BiNbO4.
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