LAUSR

Abstract Intermediate band compounds are promising high-efficiency materials for solar cells. Besides that, they also show unusual properties that make them interesting from a fundamental point of view. In this work, we create a series of filters capable of searching the AFLOW-ICSD materials database for compounds that show intrinsic intermediate bands. We analyse all available binary and ternary compounds, totaling 45,656 entries. The selected materials show at least one narrow band (maximum width of 1 eV) next to the energy gap. After removal of repeated entries and of wide bandgap insulators, we end up with a total of 660 materials that present intermediate bands. From this group, the majority has completely empty or filled intermediate bands or, during new calculations, changed to another state with a different type of intermediate band or no band of this type. Nevertheless, three compounds fulfill all criteria and continue to present a partially filled intermediate band (Bi2Rh2O7, Ca5FeN6, and OsTb6I10), showing potential for solar cells applications.