DOI: 10.1039/d6ma00157b ISSN: 2633-5409

First-principles design of a lead-free Cs 2 LiFeCl 6 double perovskite for solar-driven hydrogen evolution and CO 2

Md. Jahidul Islam, Mahbub Alam Rabin, Fahmida Gulshan
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First-principles calculations reveal Cs 2 LiFeCl 6 as a stable lead-free double halide perovskite with favorable band-edge alignment for solar-driven H 2 evolution and CO 2 reduction.

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