From materials discovery to solar cells: LaYS₃ as a product of the computation/experiment loop

One of the current key challenges in solar photovoltaics and solar-driven water splitting is to identify an efficient, stable, and inexpensive material to be used as a high-band gap (1.6-2.0 eV) absorber in tandem devices. With this purpose in mind, we have computationally screened 705 sulfide perovskites (ABS₃). Only 15 compounds pass all the screening rounds, which include criteria such as phase stability, suitable band gap, low effective mass, and defect tolerance. The list of 15 compounds includes a number of materials that have not yet been reported experimentally. We have therefore attempted to synthesize some of those novel ABS₃ compounds. Among them, LaYS₃ was experimentally confirmed as a stable and especially attractive high-band gap photoabsorber [1], and it was possible to fabricate some prototype LaYS₃ solar cells [2].
In this contribution, we will use our work on LaYS₃ to reflect upon challenges and opportunities in the much-cherished computation/experiment loop for the discovery new materials. In particular, we will discuss the gaps between measured and calculated properties, and the feedback received from the computational and experimental teams.

[1] Kuhar, Crovetto et al., Energy Environ. Sci. 10, 2579 (2017).
[2] Crovetto et al., Chem. Mater. 31, 3359 (2019).