Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction

Maximilian Amsler, Logan Ward, Vinay I. Hegde +3

We report the computational investigation of a series of ternary X${}_4$Y${}_2$Z and X${}_5$Y${}_2$Z${}_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compos…