Fig. 1 | npj Computational Materials

Fig. 1

From: Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

Fig. 1

Formation energies per atom (upper panel), band gaps (middle panel), and effective masses of electron and hole (lower panel) for the 31 Bi and Sb-based compounds. The formation energy is defined as energy difference between the compound and constituent elemental solids. Red, green, and blue shaded areas in the middle panel indicate band gap ranges of 1.0–1.7, 1.5–2.2, and >3 eV, respectively. Gray shaded area in the lower panel indicates effective masses lower than the rest mass of electron (m0)

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