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Six BiOX 1− x  Y  x   (X, Y = F, Cl, Br, and I) solid solutions have been systematically investigated by density functional theory calculations. BiOCl 1− x  Br  x  , BiOBr 1− x  I  x  , and BiOCl 1− x  I  x   solid solutions have very small bowing parameters; as such, some of their properties increase almost linearly with increasing  x . For BiOF 1− x  Y  x   solid solutions, the bowing parameters are very large and it is extremely difficult to fit the related calculated data by a single equation. Consequently, BiOX 1− x  Y  x   (X, Y = Cl, Br, and I) solid solutions are highly miscible, while BiOF 1− x  Y  x   (Y = Cl, Br, and I) solid solutions are partially miscible. In other words, BiOF 1− x  Y  x   solid solutions have miscibility gaps or high miscibility temperature, resulting in phase separation and F/Y inhomogeneity. Comparison and analysis of the calculated results and the related physical–chemical properties with different halogen compositions indicates that the parameters of BiOX 1− x  Y  x   solid solutions are determined by the differences of the physical–chemical properties of the two halogen compositions. In this way, the large deviation of some BiOX 1− x  Y  x   solid solutions from Vegard’s law observed in experiments can be explained. Moreover, the composition ratio of BiOX 1− x  Y  x   solid solutions can be measured or monitored using optical measurements.

Structural, Electronic and Optical Properties of BiOX1−xYx (X, Y = F, Cl, Br and I) Solid Solutions from DFT Calculations