Designing solar-cell absorber materials through computational high-throughput screening

Jiang Xiaowei^{1, 2}, Yin Wan-Jian^{1, 2, 3, †}

(a) Formation energies and PBE-calculated bandgaps. (b) Formation energies and PBE0-calculated bandgaps of 20 perovskites. Solid symbols indicate compounds that have been synthesized experimentally. Reprinted with permission.^[92]