Fig. 6: Concentration-dependent DOSs of Nb in In2S3 and their corresponding charge density isosurfaces. | npj Computational Materials

Fig. 6: Concentration-dependent DOSs of Nb in In2S3 and their corresponding charge density isosurfaces.

From: Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3

Fig. 6

Spin-polarized densities of states computed for Nb-substituted In2S3 along with the charge density isosurfaces associated with the features induced in the band gap for a, b one, c, d two, and e, f four impurities inside the supercell. The Nb atoms are located on the available 16h In sites in the cell and the pink box in density of states plots points out the defect states for which the correspondent charge density isosurfaces are produced using VESTA41 (displayed at 3% of their maximum value). The Nb impurities are shown in red and marked with an arrow of the same color. In and S are shown as green and blue spheres, respectively.

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