Designing solar-cell absorber materials through computational high-throughput screening
Crystal structures of (a) spinel, (b) inverse spinel, and (c) distorted Pnma phases. The A and B polyhedra are shown in green and blue, respectively. (d) DFT-calculated and experimental phase stabilities of 105 AB2X4 compounds. Red, yellow, and green squares indicate that spinel, inverse spinel, and Pnma phases are calculated to be stable structures, respectively. Ticks (crosses) indicate that the theoretical predictions are consistent (inconsistent) with existing experimental ICSD data. Reprinted with permission.[
