Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.267
Publication date: 22nd December 2022
Identifying new photovoltaic absorbers purely experimentally is a very time-consuming and expensive process involving complex synthesis and characterization. Recently, the progress in first-principles simulation codes and supercomputing capabilities have given birth to the so-called high-throughput ab initio approach, thus allowing for the identification of many new compounds.
In this talk, I will present the materials screening that was performed including for the first time an estimate of carrier lifetime based on defect computations. Among 7000 known copper-based compounds, a few unsuspected solar absorber
candidates have been identified which combine a potential for high efficiency and earth-abundance. Further analysis of the data highlights two challenges in discovering Cu-based solar absorbers: deep anti-site defects lowering the carrier lifetime and low formation-energy copper vacancies leading to metallic behavior. The alkali copper phosphides and pnictides offer unique chemistries that tackle these two issues.
The high-throughput ab initio approach offers a new avenue to search rapidly for new solar absorbers and
highlights new promising chemistries especially alkali-based phosphides to be targeted by future solar cell research.
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