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Designing solar-cell absorber materials through computational high-throughput screening
Xiaowei Jiang(江小蔚), Wan-Jian Yin(尹万健)
Chin. Phys. B,
2020, 29 (2):
028803.
DOI: 10.1088/1674-1056/ab6655
Although the efficiency of CH3NH3PbI3 has been refreshed to 25.2%, stability and toxicity remain the main challenges for its applications. The search for novel solar-cell absorbers that are highly stable, non-toxic, inexpensive, and highly efficient is now a viable research focus. In this review, we summarize our recent research into the high-throughput screening and materials design of solar-cell absorbers, including single perovskites, double perovskites, and materials beyond perovskites. BaZrS3 (single perovskite), Ba2BiNbS6 (double perovskite), HgAl2Se4 (spinel), and IrSb3 (skutterudite) were discovered to be potential candidates in terms of their high stabilities, appropriate bandgaps, small carrier effective masses, and strong optical absorption.
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