Fig. 5: Four I2-II-IV-X4 chalcogenides with Eg in the range of 0.9–1.6 eV, predicted by HSE06 calculations. | npj Computational Materials

Fig. 5: Four I2-II-IV-X4 chalcogenides with Eg in the range of 0.9–1.6 eV, predicted by HSE06 calculations.

From: Unsupervised discovery of thin-film photovoltaic materials from unlabeled data

Fig. 5

The optimized crystal structures, band structures and density of states of Ag2BaTiS4, Ag2BaTiSe4, Ag2BaSiSe4, and Ag2BaZrSe4 are shown in a–c Ag2BaTiS4, d–f Ag2BaTiSe4, g–i Ag2BaSiSe4, J–l Ag2BaZrSe4. In the band structures, the red dots present CBMs, while the blue dots present VBMs. The electronic structures of the other four I2-II-IV-X4 chalcogenides are provided in Supplementary Figs. 13, 20, 21, and 23.

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